methyl (2S)-2-[2-(2-phenyl-1,3-thiazol-4-yl)acetamido]propanoate

• ChemBase ID: 633553
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: n1c(scc1CC(=O)N[C@H](C(=O)OC)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C15H16N2O3S/c1-10(15(19)20-2)16-13(18)8-12-9-21-14(17-12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,16,18)/t10-/m0/s1
• InChIKey: WAXFNRQPSMIDHS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[2-(2-phenyl-1,3-thiazol-4-yl)acetamido]propanoate
• IUPAC Traditional name: methyl (2S)-2-[2-(2-phenyl-1,3-thiazol-4-yl)acetamido]propanoate
• Synonyms: methyl (2S)-2-{[(2-phenyl-1,3-thiazol-4-yl)acetyl]amino}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.289633
• LogD (pH = 7.4): 2.2897742
• Log P: 2.2897825
• Molar Refractivity: 89.3701 cm^3
• Polarizability: 31.41726 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.03
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6