(2S,3R)-3-hydroxy-2-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)butanamide

• ChemBase ID: 636881
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(ncc(s1)CN[C@H](C(=O)N)[C@H](O)C)c1c(C)cccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NCc1cnc(s1)c1ccccc1C)O
• InChI: InChI=1S/C15H19N3O2S/c1-9-5-3-4-6-12(9)15-18-8-11(21-15)7-17-13(10(2)19)14(16)20/h3-6,8,10,13,17,19H,7H2,1-2H3,(H2,16,20)/t10-,13+/m1/s1
• InChIKey: NSLQQIONVFLILK-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)butanamide
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)butanamide
• Synonyms: (2S,3R)-3-hydroxy-2-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.635894
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.20377262
• LogD (pH = 7.4): 1.2670003
• Log P: 1.4704884
• Molar Refractivity: 92.8045 cm^3
• Polarizability: 32.705986 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.53
• LOG S: -1.88
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 6