(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 224383
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: n1c(CC(=O)N[C@H](C(=O)O)Cc2ccccc2)csc1C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C15H16N2O3S/c1-10-16-12(9-21-10)8-14(18)17-13(15(19)20)7-11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1
• InChIKey: FIYGBFCFMCAOHL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164280293
• PubChem CID: 51052338

CALCULATED PROPERTIES

• Acid pKa: 4.2106934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48098043
• LogD (pH = 7.4): -1.1998407
• Log P: 1.5611961
• Molar Refractivity: 78.5591 cm^3
• Polarizability: 30.432142 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds