(2S,3R)-3-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]pentanoic acid

• ChemBase ID: 224411
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: n1c(CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)csc1C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C12H18N2O3S/c1-4-7(2)11(12(16)17)14-10(15)5-9-6-18-8(3)13-9/h6-7,11H,4-5H2,1-3H3,(H,14,15)(H,16,17)/t7-,11+/m1/s1
• InChIKey: GFUUYTWQNBNLNZ-HQJQHLMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164280321
• PubChem CID: 51052362

CALCULATED PROPERTIES

• Acid pKa: 4.2608137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19472043
• LogD (pH = 7.4): -1.4979507
• Log P: 1.2456863
• Molar Refractivity: 67.5367 cm^3
• Polarizability: 26.408113 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds