ChemSpider 2D Image | 2-{[4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino}-4-phenylbutanoic acid | C21H24N2O5S2

2-{[4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino}-4-phenylbutanoic acid

  • Molecular FormulaC21H24N2O5S2
  • Average mass448.556 Da
  • Monoisotopic mass448.112671 Da
  • ChemSpider ID21537491

More details:

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

1,4-Thiazepine-4(5H)-acetic acid, 6-[(1-carboxy-3-phenylpropyl)amino]tetrahydro-5-oxo-2-(2-thienyl)- [ACD/Index Name]
2-{[4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino}-4-phenylbutanoic acid [ACD/IUPAC Name]
2-{[4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino}-4-phenylbutansäure [German] [ACD/IUPAC Name]
Acide 2-{[4-(carboxyméthyl)-5-oxo-2-(2-thiényl)-1,4-thiazépan-6-yl]amino}-4-phénylbutanoïque [French] [ACD/IUPAC Name]
(2S)-2-{[(2R,6R)-4-(carboxymethyl)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-6-yl]amino}-4-phenylbutanoic acid
2-(4-Carboxymethyl-5-oxo-2-thiophen-2-yl-[1,4]thiazepan-6-ylamino)-4-phenyl-butyric 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: 743.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 403.5±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 117.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 316.1±5.0 cm3

Click to predict properties on the Chemicalize site


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