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Search term: QJEIHINBTJNIIJ-ONEXVHNNSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2S)-1-{N-[(Benzyloxy)carbonyl]phenylalanyl-D-gamma-glutamyl}-2-indolinecarboxylic acid | C31H31N3O8

(2S)-1-{N-[(Benzyloxy)carbonyl]phenylalanyl-D-γ-glutamyl}-2-indolinecarboxylic acid

  • Molecular FormulaC31H31N3O8
  • Average mass573.593 Da
  • Monoisotopic mass573.211121 Da
  • ChemSpider ID23169136

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2S)-1-{N-[(benzyloxy)carbonyl]phenylalanyl-D-γ-glutamyl}-2,3-dihydro-1H-indole-2-carboxylic acid
(2S)-1-{N-[(Benzyloxy)carbonyl]phenylalanyl-D-γ-glutamyl}-2-indolincarbonsäure [German] [ACD/IUPAC Name]
(2S)-1-{N-[(Benzyloxy)carbonyl]phenylalanyl-D-γ-glutamyl}-2-indolinecarboxylic acid [ACD/IUPAC Name]
1H-Indole-1-pentanoic acid, 2-carboxy-2,3-dihydro-δ-oxo-α-[[1-oxo-3-phenyl-2-[[(phenylmethoxy)carbonyl]amino]propyl]amino]-, (αR,2S)- [ACD/Index Name]
Acide (2S)-1-{N-[(benzyloxy)carbonyl]phénylalanyl-D-γ-glutamyl}-2-indolinecarboxylique [French] [ACD/IUPAC Name]
1-[4-(2-Benzyloxycarbonylamino-3-phenyl-propionylamino)-4-carboxy-butyryl]-2,3-dihydro-1H-indole-2-carboxylic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 960.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.5±3.0 kJ/mol
Flash Point: 534.5±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 149.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.53
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 420.2±3.0 cm3

Click to predict properties on the Chemicalize site


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