ChemSpider 2D Image | (2S)-2-Ammonio-3-({[(2R)-2-ammonio-2-carboxylatoethyl]sulfanyl}sulfonyl)propanoate | C6H12N2O6S2

(2S)-2-Ammonio-3-({[(2R)-2-ammonio-2-carboxylatoethyl]sulfanyl}sulfonyl)propanoate

  • Molecular FormulaC6H12N2O6S2
  • Average mass272.299 Da
  • Monoisotopic mass272.013672 Da
  • ChemSpider ID62572902

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-Amino-3-({[(2R)-2-amino-2-carboxyethyl]sulfanyl}sulfonyl)propanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S)-2-Amino-3-({[(2R)-2-amino-2-carboxyethyl]sulfanyl}sulfonyl)propansäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-2-Ammonio-3-({[(2R)-2-ammonio-2-carboxylatoethyl]sulfanyl}sulfonyl)propanoat [German] [ACD/IUPAC Name]
(2S)-2-Ammonio-3-({[(2R)-2-ammonio-2-carboxylatoethyl]sulfanyl}sulfonyl)propanoate [ACD/IUPAC Name]
(2S)-2-Ammonio-3-({[(2R)-2-ammonio-2-carboxylatoéthyl]sulfanyl}sulfonyl)propanoate [French] [ACD/IUPAC Name]
Acide (2S)-2-amino-3-({[(2R)-2-amino-2-carboxyéthyl]sulfanyl}sulfonyl)propanoïque (non-preferred name) [French] [ACD/IUPAC Name]
Ethanaminium, 2-[[[(2S)-2-ammonio-2-carboxyethyl]sulfonyl]thio]-1-carboxy-, bis(inner salt), (1R)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 618.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 100.0±6.0 kJ/mol
Flash Point: 327.5±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 57.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -4.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 96.4±3.0 dyne/cm
Molar Volume: 159.9±3.0 cm3

Click to predict properties on the Chemicalize site


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