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

• ChemBase ID: 223845
• Molecular Formular: C17H20N2O4S2
• Molecular Mass: 380.4817
• Monoisotopic Mass: 380.08644913
• SMILES: c1(sc(nc1C)c1cc(OC)ccc1)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1sc(nc1C)c1cccc(c1)OC
• InChI: InChI=1S/C17H20N2O4S2/c1-10-14(15(20)19-13(17(21)22)7-8-24-3)25-16(18-10)11-5-4-6-12(9-11)23-2/h4-6,9,13H,7-8H2,1-3H3,(H,19,20)(H,21,22)/t13-/m0/s1
• InChIKey: WBWWCINDSWPIFI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279755
• PubChem CID: 49652535

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.00841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0333203
• LogD (pH = 7.4): -0.6192014
• Log P: 2.5354395
• Molar Refractivity: 108.8491 cm^3
• Polarizability: 38.339348 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds