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

• ChemBase ID: 223295
• Molecular Formular: C21H20N2O4S
• Molecular Mass: 396.4595
• Monoisotopic Mass: 396.11437813
• SMILES: c1(sc(nc1C)c1cc(OC)ccc1)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nc(c(s1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C21H20N2O4S/c1-13-18(28-20(22-13)15-9-6-10-16(12-15)27-2)19(24)23-17(21(25)26)11-14-7-4-3-5-8-14/h3-10,12,17H,11H2,1-2H3,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: LOQFCEXICLTIFK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279205
• PubChem CID: 49652119

CALCULATED PROPERTIES

• Acid pKa: 4.0601263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.087896
• LogD (pH = 7.4): 0.41639987
• Log P: 3.5403376
• Molar Refractivity: 116.3794 cm^3
• Polarizability: 41.153595 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