ChemSpider 2D Image | 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER | C25H30N2O10

2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER

  • Molecular FormulaC25H30N2O10
  • Average mass518.513 Da
  • Monoisotopic mass518.190063 Da
  • ChemSpider ID395087

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{4-[(2S)-2-Acetamido-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]-2-hydroxyphenoxy}acetic acid [ACD/IUPAC Name]
{4-[(2S)-2-Acetamido-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]-2-hydroxyphenoxy}essigsäure [German] [ACD/IUPAC Name]
2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
Acide {4-[(2S)-2-acétamido-3-({4-[3-hydroxy-2-(méthoxycarbonyl)phénoxy]butyl}amino)-3-oxopropyl]-2-hydroxyphénoxy}acétique [French] [ACD/IUPAC Name]
Benzoic acid, 2-[4-[[(2S)-2-(acetylamino)-3-[4-(carboxymethoxy)-3-hydroxyphenyl]-1-oxopropyl]amino]butoxy]-6-hydroxy-, 1-methyl ester [ACD/Index Name]
(S)-2-(4-(2-acetamido-3-((4-(3-hydroxy-2-(methoxycarbonyl)phenoxy)butyl)amino)-3-oxopropyl)-2-hydroxyphenoxy)acetic acid
2-[4-[[(2S)-2-(ACETYLAMINO)-3-BENZOIC ACID
2-{4-[(2S)-2-ACETAMIDO-2-({4-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]BUTYL}CARBAMOYL)ETHYL]-2-HYDROXYPHENOXY}ACETIC ACID
4-[(2S)-2-ACETAMIDO-2-({4-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]BUTYL}CARBAMOYL)ETHYL]-2-HYDROXYPHENOXYACETIC ACID
918657-87-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

429 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 864.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.6±3.0 kJ/mol
Flash Point: 476.4±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 130.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.10
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 388.3±3.0 cm3

Click to predict properties on the Chemicalize site


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