ChemSpider 2D Image | (2S)-3-[2-({(1S,2S,3S,7aS)-1-Hydroxy-3,7a-dimethyl-5-[(3-methyl-2-butenoyl)amino]-7-oxo-2,3,7,7a-tetrahydro-1H-pyrrolizin-2-yl}sulfanyl)-4H-imidazol-5-yl]-2-(trimethylammonio)propanoate | C23H33N5O5S

(2S)-3-[2-({(1S,2S,3S,7aS)-1-Hydroxy-3,7a-dimethyl-5-[(3-methyl-2-butenoyl)amino]-7-oxo-2,3,7,7a-tetrahydro-1H-pyrrolizin-2-yl}sulfanyl)-4H-imidazol-5-yl]-2-(trimethylammonio)propanoate

  • Molecular FormulaC23H33N5O5S
  • Average mass491.604 Da
  • Monoisotopic mass491.220245 Da
  • ChemSpider ID35517047

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-3-[2-({(1S,2S,3S,7aS)-1-Hydroxy-3,7a-dimethyl-5-[(3-methyl-2-butenoyl)amino]-7-oxo-2,3,7,7a-tetrahydro-1H-pyrrolizin-2-yl}sulfanyl)-4H-imidazol-5-yl]-2-(trimethylammonio)propanoat [German] [ACD/IUPAC Name]
(2S)-3-[2-({(1S,2S,3S,7aS)-1-Hydroxy-3,7a-dimethyl-5-[(3-methyl-2-butenoyl)amino]-7-oxo-2,3,7,7a-tetrahydro-1H-pyrrolizin-2-yl}sulfanyl)-4H-imidazol-5-yl]-2-(trimethylammonio)propanoate [ACD/IUPAC Name]
(2S)-3-[2-({(1S,2S,3S,7aS)-1-Hydroxy-3,7a-diméthyl-5-[(3-méthyl-2-butenoyl)amino]-7-oxo-2,3,7,7a-tétrahydro-1H-pyrrolizin-2-yl}sulfanyl)-4H-imidazol-5-yl]-2-(triméthylammonio)propanoate [French] [ACD/IUPAC Name]
4H-Imidazole-5-ethanaminium, α-carboxy-N,N,N-trimethyl-2-[[(1S,2S,3S,7aS)-2,3,7,7a-tetrahydro-1-hydroxy-3,7a-dimethyl-5-[(3-methyl-1-oxo-2-buten-1-yl)amino]-7-oxo-1H-pyrrolizin-2-yl]thio]-, inner salt, (αS)- [ACD/Index Name]

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

Density:
Boiling Point:
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Enthalpy of Vaporization:
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Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -2.24
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.40
ACD/LogD (pH 7.4): -2.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.53
Polar Surface Area: 160 Å2
Polarizability:
Surface Tension:
Molar Volume:

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