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

• ChemBase ID: 220810
• Molecular Formular: C17H20N2O4S2
• Molecular Mass: 380.4817
• Monoisotopic Mass: 380.08644913
• SMILES: n1c(scc1CC(=O)N[C@H](C(=O)O)CCSC)c1cc(OC)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1csc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C17H20N2O4S2/c1-23-13-5-3-4-11(8-13)16-18-12(10-25-16)9-15(20)19-14(17(21)22)6-7-24-2/h3-5,8,10,14H,6-7,9H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1
• InChIKey: PWAUOPODHVXJHW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276720
• PubChem CID: 42506873

CALCULATED PROPERTIES

• Acid pKa: 4.0912104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2058372
• LogD (pH = 7.4): -0.4728576
• Log P: 2.6376455
• Molar Refractivity: 108.1529 cm^3
• Polarizability: 38.6092 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds