![C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Umfanekiso obonakalayo](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| IiPropati zoMzimba eziPhambili | Ixabiso | Imeko |
| Ubunzima beMolekyuli | 365.46 | - |
| Indawo yokuBila (Kuqikelelwe) | 504.1±50.0 °C | Cinezela: 760 Torr |
| Ukuxinana (Kuqikelelwe) | 1.091±0.06 g/cm3 | Ubushushu: 20 °C; Cinezela: 760 Torr |
| pKa (Kuxelwe kwangaphambili) | 11.82±0.46 | Owona bushushu be-Acidic Temp: 25 °C |
Uncumo lweCanonical O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
UNCUMO LWEIsomeric [C@H]([C@@H](CC(OC(C)(C)C)=O)O)(NC(OCC1=CC=CC=C1)=O)[C@H] (CC)C
InChi
InChI=1S/C20H31NO5/c1-6-14(2)18(16(22)12-17(23)26-20(3,4)5)21-19(24)25-13-15-10- 8-7-9-11-15/h7-11,14,16,18,22H,6,12-13H2,1-5 H3,(H,21,24)/t14-,16+,18-/ m0/s1
Isitshixo se-InchI
AZTSBAWJROLRIQ-LESCRADOSA-N
| Iipropati ezikhoyo |
| Ibhayoloji |
| Ikhemikhali |
| Ukuxinana |
| Lipinski |
| Ulwakhiwo olunxulumeneyo |
| Thermal |
Ibhayoloji
| Ipropati | Ixabiso | Imeko | Umthombo |
| I-Bioconcentration Factor | 616 | pH 1; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 617 | pH 2; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 617 | pH 3; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 617 | pH 4; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 617 | pH 5; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 617 | pH 6; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 617 | pH 7; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 617 | pH 8; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 616 | pH 9; Ubushushu: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 604 | pH 10; Ubushushu: 25 °C | (1) ACD |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Ikhemikhali
| Ipropati | Ixabiso | Imeko | Umthombo |
| Koc | 3450 | pH 1; Ubushushu: 25 °C | (1) ACD |
| Koc | 3460 | pH 2; Ubushushu: 25 °C | (1) ACD |
| Koc | 3460 | pH 3; Ubushushu: 25 °C | (1) ACD |
| Koc | 3460 | pH 4; Ubushushu: 25 °C | (1) ACD |
| Koc | 3460 | pH 5; Ubushushu: 25 °C | (1) ACD |
| Koc | 3460 | pH 6; Ubushushu: 25 °C | (1) ACD |
| Koc | 3460 | pH 7; Ubushushu: 25 °C | (1) ACD |
| Koc | 3460 | pH 8; Ubushushu: 25 °C | (1) ACD |
| Koc | 3450 | pH 9; Ubushushu: 25 °C | (1) ACD |
| Koc | 3390 | pH 10; Ubushushu: 25 °C | (1) ACD |
| logD | 3.97 | pH 1; Ubushushu: 25 °C | (1) ACD |
| Ipropati | Ixabiso | Imeko | Umthombo |
| logD | 3.97 | pH 2; Ubushushu: 25 °C | (1) ACD |
| logD | 3.97 | pH 3; Ubushushu: 25 °C | (1) ACD |
| logD | 3.97 | pH 4; Ubushushu: 25 °C | (1) ACD |
| logD | 3.97 | pH 5; Ubushushu: 25 °C | (1) ACD |
| logD | 3.97 | pH 6; Ubushushu: 25 °C | (1) ACD |
| logD | 3.97 | pH 7; Ubushushu: 25 °C | (1) ACD |
| logD | 3.97 | pH 8; Ubushushu: 25 °C | (1) ACD |
| logD | 3.97 | pH 9; Ubushushu: 25 °C | (1) ACD |
| logD | 3.96 | pH 10; Ubushushu: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMass Intrinsic | 0.062 g/L | Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.062 g/L | pH 1; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.062 g/L | pH 2; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.062 g/L | pH 3; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.062 g/L | pH 4; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.062 g/L | pH 5; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.062 g/L | pH 6; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.062 g/L | pH 7; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.062 g/L | pH 8; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.062 g/L | pH 9; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.062 g/L | pH 10; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kobuninzi | 0.062 g/L | Amanzi angaphazanyiswanga pH 6.99; Ubushushu: 25 °C | (1) ACD |
| I-Molar Intrinsic Solubility | 1.7 x 10-4 mol/L | Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 1.7 x 10-4 mol/L | pH 1; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 1.7 x 10-4 mol/L | pH 2; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 1.7 x 10-4 mol/L | pH 3; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 1.7 x 10-4 mol/L | pH 4; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 1.7 x 10-4 mol/L | pH 5; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 1.7 x 10-4 mol/L | pH 6; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 1.7 x 10-4 mol/L | pH 7; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 1.7 x 10-4 mol/L | pH 8; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 1.7 x 10-4 mol/L | pH 9; Ubushushu: 25 °C | (1) ACD |
| Ipropati | Ixabiso | Imeko | Umthombo |
| Ukunyibilika kweMolar | 1.7 x 10-4 mol/L | pH 10; Ubushushu: 25 °C | (1) ACD |
| Ukunyibilika kweMolar | 1.7 x 10-4 mol/L | Amanzi angaphazanyiswanga pH 6.99; Ubushushu: 25 °C | (1) ACD |
| Ubunzima beMolekyuli | 365.46 | ||
| pKa | 11.82±0.46 | Owona bushushu be-Acidic Temp: 25 °C | (1) ACD |
| pKa | -1.56±0.70 | Eyona Tempile iSiseko: 25 °C | (1) ACD |
| Uxinzelelo lomphunga | 5.56 x 10-11 Torr | Ubushushu: 25 °C | (1) ACD |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Ukuxinana
| Ipropati | Ixabiso | Imeko | Umthombo |
| Ukuxinana | 1.091±0.06 g/cm3 | Ubushushu: 20 °C; Cinezela: 760 Torr | (1) ACD |
| Umthamo weMolar | 334.7±3.0 cm3/mol | Ubushushu: 20 °C; Cinezela: 760 Torr | (1) ACD |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ipropati | Ixabiso | Imeko | Umthombo |
| Iibhondi eziGuquguqukayo ngokukhululekileyo | 12 | (1) ACD | |
| H Abamkeli | 6 | (1) ACD | |
| H Abaxhasi | 2 | (1) ACD | |
| H Umnikeli/uMamkeli Isambuku | 8 | (1) ACD | |
| logP | 3.974±0.543 | Ubushushu: 25 °C | (1) ACD |
| Ubunzima beMolekyuli | 365.46 |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Ulwakhiwo olunxulumeneyo
| Ipropati | Ixabiso | Imeko | Umthombo |
| Indawo yePolar Surface | 84.9 A2 | (1) ACD | |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Ipropati | Ixabiso | Imeko | Umthombo |
| Indawo yokubilisa | 504.1±50.0 °C | Cinezela: 760 Torr | (1) ACD |
| I-Enthalpy yoMphunga | 81.44±3.0 kJ/mol | Cinezela: 760 Torr | (1) ACD |
| Indawo yokuflasha | 258.6±30.1 °C | (1) ACD |
(1) Kubalwa kusetyenziswa uPhuhliso lweKhemistry oluPhezulu (ACD/Labs) iSoftware V11.02 (© 1994-2023 ACD/Labs)
ISpectra ekhoyo
1H NMR
13C NMR
| Ikhowudi | Ingxelo yobungozi | Umthombo |
| H301 | Ityhefu xa iginyiwe | I-Arhente yeMichiza yaseYurophu (i-ECHA) yoHlelo kunye noLwabiwo lweZintlu zokuFakwa - ulwahlulo oluchaziweyo kunye nokuleyibheli-izaziso eziqhelekileyo, i-Arhente yeMichiza yaseYurophu (ECHA) uHlelo kunye noLuhlu lweZintlu zokuLayibhile - Ulwahlulo olwazisiweyo kunye nokuleyibheli-izaziso ezinzulu kakhulu |
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