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Search term: HUWSZNZAROKDRZ-RRLWZMAJSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | compound 40 [PMID: 10602705] | C17H29N3O9S2

compound 40 [PMID: 10602705]

  • Molecular FormulaC17H29N3O9S2
  • Average mass483.557 Da
  • Monoisotopic mass483.134521 Da
  • ChemSpider ID23221360

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3R,4R)-3-Ammonio-5-({(2S,3R)-1-[(2S,3S)-2,3-dicarboxy-1-pyrrolidinyl]-3-methyl-1-oxo-2-pentanyl}amino)-5-oxo-4-sulfanyl-1-pentanesulfonate [ACD/IUPAC Name]
(3R,4R)-3-Ammonio-5-({(2S,3R)-1-[(2S,3S)-2,3-dicarboxy-1-pyrrolidinyl]-3-méthyl-1-oxo-2-pentanyl}amino)-5-oxo-4-sulfanyl-1-pentanesulfonate [French] [ACD/IUPAC Name]
(3R,4R)-3-Ammonio-5-({(2S,3R)-1-[(2S,3S)-2,3-dicarboxy-1-pyrrolidinyl]-3-methyl-1-oxo-2-pentanyl}amino)-5-oxo-4-sulfanyl-1-pentansulfonat [German] [ACD/IUPAC Name]
compound 40 [PMID: 10602705]
(2S)-1-[(2S,3R)-2-[[(2R,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2,3-dicarboxylic acid
(3R,4R)-3-azaniumyl-4-{[(2S,3R)-1-[(2S)-2,3-dicarboxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}-4-sulfanylbutane-1-sulfonate
1-{[1-(2,3-Dicarboxy-pyrrolidine-1-carbonyl)-2-methyl-butylcarbamoyl]-mercapto-methyl}-3-sulfo-propyl-ammonium
CHEMBL146746
H(3)N(+)CH(CH(2)CH(2)SO(3)(-))CH(SH)CO-Ile-(3-COOH)Pro

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -5.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 256 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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