ChemSpider 2D Image | 2-[{2-(3-Amino-3-oxopropyl)-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(carboxycarbonyl)amino]benzoic acid | C27H34N4O9S

2-[{2-(3-Amino-3-oxopropyl)-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(carboxycarbonyl)amino]benzoic acid

  • Molecular FormulaC27H34N4O9S
  • Average mass590.645 Da
  • Monoisotopic mass590.204651 Da
  • ChemSpider ID394713

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[{2-(3-Amino-3-oxopropyl)-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(carboxycarbonyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[{2-(3-Amino-3-oxopropyl)-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(carboxycarbonyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 2-[{2-(3-amino-3-oxopropyl)-4-[(2S)-2-[(méthylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phényl}(carboxycarbonyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(3-amino-3-oxopropyl)-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl](carboxycarbonyl)amino]- [ACD/Index Name]
2-{[2-(2-Carbamoyl-vinyl)-4-(2-methanesulfonylamino-2-pentylcarbamoyl-ethyl)-phenyl]-oxalyl-amino}-benzoic acid

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

588 [DBID]

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: 1.606
Molar Refractivity: 148.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -3.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 222 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 429.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement