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

• ChemBase ID: 224328
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: n1c(CC(=O)N[C@H](C(=O)O)C(C)C)csc1C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)Cc1csc(n1)C
• InChI: InChI=1S/C11H16N2O3S/c1-6(2)10(11(15)16)13-9(14)4-8-5-17-7(3)12-8/h5-6,10H,4H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1
• InChIKey: UYHHKTCRVSFALI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280238
• PubChem CID: 51052296

CALCULATED PROPERTIES

• Acid pKa: 4.206496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33124223
• LogD (pH = 7.4): -1.9958138
• Log P: 0.75290406
• Molar Refractivity: 62.9357 cm^3
• Polarizability: 24.584206 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds