ChemSpider 2D Image | 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER | C34H35N3O12

2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER

  • Molecular FormulaC34H35N3O12
  • Average mass677.655 Da
  • Monoisotopic mass677.222046 Da
  • ChemSpider ID8480767

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[{4-[(2S)-2-{[(Allyloxy)carbonyl]amino}-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenyl}(carboxycarbonyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[{4-[(2S)-2-{[(Allyloxy)carbonyl]amino}-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenyl}(carboxycarbonyl)amino]benzoic acid [ACD/IUPAC Name]
2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
Acide 2-[{4-[(2S)-2-{[(allyloxy)carbonyl]amino}-3-({4-[3-hydroxy-2-(méthoxycarbonyl)phénoxy]butyl}amino)-3-oxopropyl]phényl}(carboxycarbonyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[4-[[(2S)-3-[4-[(carboxycarbonyl)(2-carboxyphenyl)amino]phenyl]-1-oxo-2-[[(2-propen-1-yloxy)carbonyl]amino]propyl]amino]butoxy]-6-hydroxy-, 1-methyl ester [ACD/Index Name]
CHEMBL325029
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL325029/
N-(ALLYLOXYCARBONYL)-4-[N-(CARBOXY-FORMYL)-2-(BENZOIC ACID)-AMINO]-L-PHENYLALANINYL-AMINO-BUTYLOXY-(6-HYDROXY-BENZOIC ACID METHYL ESTER)

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 173.3±0.3 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 3.99
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 494.6±3.0 cm3

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