ChemSpider 2D Image | 4-[({N-[(3S,4S)-3-Hydroxy-4-{[hydroxy(1-naphthyl)acetyl]amino}-6-methylheptanoyl]-L-valyl}amino)methyl]benzoic acid | C33H41N3O7

4-[({N-[(3S,4S)-3-Hydroxy-4-{[hydroxy(1-naphthyl)acetyl]amino}-6-methylheptanoyl]-L-valyl}amino)methyl]benzoic acid

  • Molecular FormulaC33H41N3O7
  • Average mass591.695 Da
  • Monoisotopic mass591.294434 Da
  • ChemSpider ID10140404

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

4-[({N-[(3S,4S)-3-Hydroxy-4-{[hydroxy(1-naphthyl)acetyl]amino}-6-methylheptanoyl]-L-valyl}amino)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[({N-[(3S,4S)-3-Hydroxy-4-{[hydroxy(1-naphthyl)acetyl]amino}-6-methylheptanoyl]-L-valyl}amino)methyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[({N-[(3S,4S)-3-hydroxy-4-{[2-hydroxy-2-(1-naphtyl)acétyl]amino}-6-méthylheptanoyl]-L-valyl}amino)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[2-hydroxy-2-(1-naphthalenyl)acetyl]amino]-6-methyl-1-oxoheptyl]amino]-3-methyl-1-oxobutyl]amino]methyl]- [ACD/Index Name]
4-({2-[3-Hydroxy-4-(2-hydroxy-2-naphthalen-1-yl-acetylamino)-6-methyl-heptanoylamino]-3-methyl-butyrylamino}-methyl)-benzoic acid
CHEMBL53024

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

Density: 1.2±0.1 g/cm3
Boiling Point: 948.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.6±3.0 kJ/mol
Flash Point: 527.3±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 163.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 15.93
ACD/KOC (pH 5.5): 106.83
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.95
Polar Surface Area: 165 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 476.1±3.0 cm3

Click to predict properties on the Chemicalize site


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