(2S,3R)-2-{[(2,5-dimethylthiophen-3-yl)methyl]amino}-3-hydroxybutanamide

• ChemBase ID: 532972
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: c1(c(sc(c1)C)C)CN[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NCc1cc(sc1C)C)O
• InChI: InChI=1S/C11H18N2O2S/c1-6-4-9(8(3)16-6)5-13-10(7(2)14)11(12)15/h4,7,10,13-14H,5H2,1-3H3,(H2,12,15)/t7-,10+/m1/s1
• InChIKey: ZKERIONZRKGCGQ-XCBNKYQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{[(2,5-dimethylthiophen-3-yl)methyl]amino}-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-{[(2,5-dimethylthiophen-3-yl)methyl]amino}-3-hydroxybutanamide
• Synonyms: N~2~-[(2,5-dimethyl-3-thienyl)methyl]-L-threoninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685674
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0821332
• LogD (pH = 7.4): 0.6355309
• Log P: 1.2132282
• Molar Refractivity: 64.8876 cm^3
• Polarizability: 25.086994 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.48
• LOG S: -1.38
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5