(2S,3R)-2-{2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamido}-3-methylpentanoic acid

• ChemBase ID: 222561
• Molecular Formular: C19H24N2O5S
• Molecular Mass: 392.46926
• Monoisotopic Mass: 392.14059288
• SMILES: n1c(scc1CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1csc(n1)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C19H24N2O5S/c1-5-11(2)17(19(23)24)21-16(22)9-13-10-27-18(20-13)12-6-7-14(25-3)15(8-12)26-4/h6-8,10-11,17H,5,9H2,1-4H3,(H,21,22)(H,23,24)/t11-,17+/m1/s1
• InChIKey: NRIJKXQFZNYSEO-DIFFPNOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamido}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-{2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164278471
• PubChem CID: 39378233

CALCULATED PROPERTIES

• Acid pKa: 4.1604533
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7947347
• LogD (pH = 7.4): 0.09421732
• Log P: 3.1606097
• Molar Refractivity: 111.124 cm^3
• Polarizability: 39.91769 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds