ChemSpider 2D Image | {4-[(2S)-2-({[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid | C27H33N3O9

{4-[(2S)-2-({[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid

  • Molecular FormulaC27H33N3O9
  • Average mass543.566 Da
  • Monoisotopic mass543.221680 Da
  • ChemSpider ID393320

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

{4-[(2S)-2-({[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid [ACD/IUPAC Name]
{4-[(2S)-2-({[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonsäure [German] [ACD/IUPAC Name]
Acide {4-[(2S)-2-({[(1S)-1-carboxy-2-phényléthyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phénoxy}malonique [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[4-[(2S)-2-[[[[(1S)-1-carboxy-2-phenylethyl]amino]carbonyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]- [ACD/Index Name]
2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACID
INZ
sulfotyrosyl tripeptide analog 8

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

Density: 1.3±0.1 g/cm3
Boiling Point: 879.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.9±3.0 kJ/mol
Flash Point: 485.7±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 138.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 3.48
ACD/LogD (pH 5.5): -2.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 410.7±3.0 cm3

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