(2S)-2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 719868
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N[C@H](C(=O)O)Cc1ccncc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1sc(nc1C)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C16H19N3O3S/c1-9(2)15-18-10(3)13(23-15)14(20)19-12(16(21)22)8-11-4-6-17-7-5-11/h4-7,9,12H,8H2,1-3H3,(H,19,20)(H,21,22)/t12-/m0/s1
• InChIKey: KXRHWUFZQDUWBW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• Synonyms: N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-(4-pyridinyl)-L-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7885618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31432885
• LogD (pH = 7.4): -1.2643261
• Log P: 0.8320212
• Molar Refractivity: 86.2998 cm^3
• Polarizability: 32.964516 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -1.25
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6