(2R)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]-3-(3,4,5-trifluorophenyl)propanoic acid

• ChemBase ID: 535168
• Molecular Formular: C16H15F3N2O3S
• Molecular Mass: 372.3621096
• Monoisotopic Mass: 372.07554801
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@@H](C(=O)O)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@@H](C(=O)O)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C16H15F3N2O3S/c1-2-3-13-20-12(7-25-13)15(22)21-11(16(23)24)6-8-4-9(17)14(19)10(18)5-8/h4-5,7,11H,2-3,6H2,1H3,(H,21,22)(H,23,24)/t11-/m1/s1
• InChIKey: QLUZVRCVWDRWIU-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]-3-(3,4,5-trifluorophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]-3-(3,4,5-trifluorophenyl)propanoic acid
• Synonyms: 3,4,5-trifluoro-N-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-D-phenylalanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5542278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5516543
• LogD (pH = 7.4): 0.13294496
• Log P: 3.4915543
• Molar Refractivity: 84.3848 cm^3
• Polarizability: 31.43891 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -3.88
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 7