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

• ChemBase ID: 223707
• Molecular Formular: C15H16N2O4S
• Molecular Mass: 320.36354
• Monoisotopic Mass: 320.083078
• SMILES: c1(sc(nc1C)c1cc(OC)ccc1)C(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1cccc(c1)c1nc(c(s1)C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C15H16N2O4S/c1-8-12(13(18)16-9(2)15(19)20)22-14(17-8)10-5-4-6-11(7-10)21-3/h4-7,9H,1-3H3,(H,16,18)(H,19,20)/t9-/m0/s1
• InChIKey: BQJSNXBGEVMYPQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279617
• PubChem CID: 49652430

CALCULATED PROPERTIES

• Acid pKa: 3.8525662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23140305
• LogD (pH = 7.4): -1.3540169
• Log P: 1.884011
• Molar Refractivity: 91.7604 cm^3
• Polarizability: 31.611986 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds