ChemSpider 2D Image | 2-{[{2-[(1E)-3-Amino-3-oxo-1-propen-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(oxo)acetyl]amino}benzoic acid | C27H32N4O8S

2-{[{2-[(1E)-3-Amino-3-oxo-1-propen-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(oxo)acetyl]amino}benzoic acid

  • Molecular FormulaC27H32N4O8S
  • Average mass572.630 Da
  • Monoisotopic mass572.194092 Da
  • ChemSpider ID58925307

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-{[{2-[(1E)-3-Amino-3-oxo-1-propen-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(oxo)acetyl]amino}benzoesäure [German] [ACD/IUPAC Name]
2-{[{2-[(1E)-3-Amino-3-oxo-1-propen-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(oxo)acetyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 2-[(2-{2-[(1E)-3-amino-3-oxo-1-propén-1-yl]-4-[(2S)-2-[(méthylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phényl}-2-oxoacétyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-[2-[(1E)-3-amino-3-oxo-1-propen-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl]-1,2-dioxoethyl]amino]- [ACD/Index Name]

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: 1.612
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.17
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 210 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 420.8±3.0 cm3

Click to predict properties on the Chemicalize site


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