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

• ChemBase ID: 224335
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: n1c(CC(=O)N[C@H](C(=O)O)C)csc1C
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C9H12N2O3S/c1-5(9(13)14)10-8(12)3-7-4-15-6(2)11-7/h4-5H,3H2,1-2H3,(H,10,12)(H,13,14)/t5-/m0/s1
• InChIKey: NHGYXVQAKRPHMX-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280245
• PubChem CID: 51052302

CALCULATED PROPERTIES

• Acid pKa: 4.106732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4065317
• LogD (pH = 7.4): -2.9902432
• Log P: -0.20724781
• Molar Refractivity: 53.9401 cm^3
• Polarizability: 20.945642 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds