(2R)-2-[(2-benzyl-1,3-thiazol-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 829657
• Molecular Formular: C19H17N3O3S
• Molecular Mass: 367.42158
• Monoisotopic Mass: 367.09906242
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N[C@@H](C(=O)O)Cc1ccncc1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N[C@@H](C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C19H17N3O3S/c23-18(22-15(19(24)25)10-14-6-8-20-9-7-14)16-12-26-17(21-16)11-13-4-2-1-3-5-13/h1-9,12,15H,10-11H2,(H,22,23)(H,24,25)/t15-/m1/s1
• InChIKey: RETIIOQHNCUAIE-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2-benzyl-1,3-thiazol-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(2-benzyl-1,3-thiazol-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-3-(4-pyridinyl)-D-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4550188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8982372
• LogD (pH = 7.4): -0.63132286
• Log P: 1.4559803
• Molar Refractivity: 97.0727 cm^3
• Polarizability: 37.07348 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.44
• LOG S: -1.81
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 7