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

• ChemBase ID: 223766
• Molecular Formular: C16H18N2O5S
• Molecular Mass: 350.38952
• Monoisotopic Mass: 350.09364269
• SMILES: c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(s1)C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C16H18N2O5S/c1-8-13(14(19)17-9(2)16(20)21)24-15(18-8)10-5-6-11(22-3)12(7-10)23-4/h5-7,9H,1-4H3,(H,17,19)(H,20,21)/t9-/m0/s1
• InChIKey: GKDIGLZCYBBICR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279676
• PubChem CID: 49652473

CALCULATED PROPERTIES

• Acid pKa: 3.7697601
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.0066321506
• LogD (pH = 7.4): -1.5503719
• Log P: 1.7263398
• Molar Refractivity: 98.2236 cm^3
• Polarizability: 34.15979 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds