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Search term: NIJGFQHESQFJAG-ZYUZMQFOSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2R,4R)-2-[(2S,3R)-3-Hydroxy-1-oxo-2-butanyl]-4-({2-[(iminomethyl)amino]ethyl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid | C12H19N3O4S

(2R,4R)-2-[(2S,3R)-3-Hydroxy-1-oxo-2-butanyl]-4-({2-[(iminomethyl)amino]ethyl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid

  • Molecular FormulaC12H19N3O4S
  • Average mass301.362 Da
  • Monoisotopic mass301.109619 Da
  • ChemSpider ID59053825

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,4R)-2-[(2S,3R)-3-Hydroxy-1-oxo-2-butanyl]-4-({2-[(iminomethyl)amino]ethyl}sulfanyl)-3,4-dihydro-2H-pyrrol-5-carbonsäure [German] [ACD/IUPAC Name]
(2R,4R)-2-[(2S,3R)-3-Hydroxy-1-oxo-2-butanyl]-4-({2-[(iminomethyl)amino]ethyl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid [ACD/IUPAC Name]
(2R,4R)-4-({2-[(Z)-(Aminomethylen)amino]ethyl}sulfanyl)-2-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-3,4-dihydro-2H-pyrrol-5-carbonsäure [German] [ACD/IUPAC Name]
(2R,4R)-4-({2-[(Z)-(Aminomethylene)amino]ethyl}sulfanyl)-2-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid [ACD/IUPAC Name]
2H-Pyrrole-5-carboxylic acid, 2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3,4-dihydro-4-[[2-[(iminomethyl)amino]ethyl]thio]-, (2R,4R)- [ACD/Index Name]
2H-Pyrrole-5-carboxylic acid, 4-[[2-[[(1Z)-aminomethylene]amino]ethyl]thio]-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3,4-dihydro-, (2R,4R)- [ACD/Index Name]
Acide (2R,4R)-2-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-4-({2-[(iminométhyl)amino]éthyl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylique [French] [ACD/IUPAC Name]
Acide (2R,4R)-4-({2-[(Z)-(aminométhylène)amino]éthyl}sulfanyl)-2-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-3,4-dihydro-2H-pyrrole-5-carboxylique [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: 535.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.3±6.0 kJ/mol
Flash Point: 277.4±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 74.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -2.77
ACD/LogD (pH 5.5): -4.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 148 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 206.3±7.0 cm3

Click to predict properties on the Chemicalize site


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