(2S)-2-{[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-3-phenylpropanoic acid

• ChemBase ID: 223753
• Molecular Formular: C21H20N2O4S
• Molecular Mass: 396.4595
• Monoisotopic Mass: 396.11437813
• SMILES: c1(sc(nc1C)c1ccc(cc1)OC)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1sc(c(n1)C)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H20N2O4S/c1-13-18(28-20(22-13)15-8-10-16(27-2)11-9-15)19(24)23-17(21(25)26)12-14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: UBUQBALQWUPQND-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164279663
• PubChem CID: 45339806

CALCULATED PROPERTIES

• Acid pKa: 4.0729504
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1000402
• LogD (pH = 7.4): 0.424149
• Log P: 3.5403376
• Molar Refractivity: 116.3794 cm^3
• Polarizability: 41.149944 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds