ChemSpider 2D Image | (2S)-2-[3-(Aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid | C22H31N2O6PS

(2S)-2-[3-(Aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid

  • Molecular FormulaC22H31N2O6PS
  • Average mass482.530 Da
  • Monoisotopic mass482.164032 Da
  • ChemSpider ID25060744

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID
(2S)-2-[3-(Aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid [ACD/IUPAC Name]
(2S)-2-[3-(Aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-[3-(aminométhyl)phényl]-3-{hydroxy[(1R)-2-méthyl-1-{[(2-phényléthyl)sulfonyl]amino}propyl]phosphoryl}propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-(aminomethyl)-α-[[hydroxy[(1R)-2-methyl-1-[[(2-phenylethyl)sulfonyl]amino]propyl]phosphinyl]methyl]-, (αS)- [ACD/Index Name]
(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy(1R)-2-methyl-1-(2-phenylethanesulfonamido)propylphosphoryl]propanoic acid
(2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-(2-phenylethanesulfonamido)propyl]phosphoryl}propanoic acid
(2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-[(2-phenylethane)sulfonamido]propyl]phosphoryl}propanoic acid

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

059 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 756.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 411.4±35.7 °C
Index of Refraction: 1.591
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.96
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 366.1±3.0 cm3

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