ChemSpider 2D Image | (2R)-2-Amino-5-({(2R)-3-({(2S)-2-{[(4R)-4-amino-4-carboxybutanoyl]amino}-3-[(carboxymethyl)amino]-3-oxopropyl}disulfanyl)-1-[(carboxymethyl)amino]-1-oxo-2-propanyl}amino)-5-oxopentanoic acid (non-pref erred name) | C20H32N6O12S2

(2R)-2-Amino-5-({(2R)-3-({(2S)-2-{[(4R)-4-amino-4-carboxybutanoyl]amino}-3-[(carboxymethyl)amino]-3-oxopropyl}disulfanyl)-1-[(carboxymethyl)amino]-1-oxo-2-propanyl}amino)-5-oxopentanoic acid (non-pref erred name)

  • Molecular FormulaC20H32N6O12S2
  • Average mass612.631 Da
  • Monoisotopic mass612.151978 Da
  • ChemSpider ID26563589

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-2-Amino-5-({(2R)-3-({(2S)-2-{[(4R)-4-amino-4-carboxybutanoyl]amino}-3-[(carboxymethyl)amino]-3-oxopropyl}disulfanyl)-1-[(carboxymethyl)amino]-1-oxo-2-propanyl}amino)-5-oxopentanoic acid (non-pref erred name) [ACD/IUPAC Name]
(2R)-2-Amino-5-({(2R)-3-({(2S)-2-{[(4R)-4-amino-4-carboxybutanoyl]amino}-3-[(carboxymethyl)amino]-3-oxopropyl}disulfanyl)-1-[(carboxymethyl)amino]-1-oxo-2-propanyl}amino)-5-oxopentansäure (non-preferr ed name) [German] [ACD/IUPAC Name]
Acide (2R)-2-amino-5-({(2R)-3-({(2S)-2-{[(4R)-4-amino-4-carboxybutanoyl]amino}-3-[(carboxyméthyl)amino]-3-oxopropyl}disulfanyl)-1-[(carboxyméthyl)amino]-1-oxo-2-propanyl}amino)-5-oxopentanoïque (non-p referred name) [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1196.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 191.9±6.0 kJ/mol
Flash Point: 677.4±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 138.4±0.3 cm3
#H bond acceptors: 18
#H bond donors: 12
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -7.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 368 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 81.8±3.0 dyne/cm
Molar Volume: 397.7±3.0 cm3

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