ChemSpider 2D Image | 4-{[(3S)-3-Amino-3-carboxypropyl]amino}-2-[2-(2-aminoethoxy)-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid | C12H21N3O8

4-{[(3S)-3-Amino-3-carboxypropyl]amino}-2-[2-(2-aminoethoxy)-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid

  • Molecular FormulaC12H21N3O8
  • Average mass335.310 Da
  • Monoisotopic mass335.132874 Da
  • ChemSpider ID24605010

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-{[(3S)-3-Amino-3-carboxypropyl]amino}-2-[2-(2-aminoethoxy)-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(3S)-3-Amino-3-carboxypropyl]amino}-2-[2-(2-aminoethoxy)-2-oxoethyl]-2-hydroxy-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(3S)-3-amino-3-carboxypropyl]amino}-2-[2-(2-aminoéthoxy)-2-oxoéthyl]-2-hydroxy-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[2-[[(3S)-3-amino-3-carboxypropyl]amino]-2-oxoethyl]-2-hydroxy-, 4-(2-aminoethyl) ester [ACD/Index Name]
2-[(3-Amino-3-carboxy-propylcarbamoyl)-methyl]-2-hydroxy-succinic acid 4-(2-amino-ethyl) ester

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

Density: 1.5±0.1 g/cm3
Boiling Point: 753.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.3±6.0 kJ/mol
Flash Point: 409.7±32.9 °C
Index of Refraction: 1.561
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -2.20
ACD/LogD (pH 5.5): -5.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 74.8±3.0 dyne/cm
Molar Volume: 230.6±3.0 cm3

Click to predict properties on the Chemicalize site


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