(2S)-2-acetamido-3-(pyridin-2-yl)propanoic acid

• ChemBase ID: 62653
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: [C@H](C(=O)O)(NC(=O)C)Cc1ncccc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C10H12N2O3/c1-7(13)12-9(10(14)15)6-8-4-2-3-5-11-8/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1
• InChIKey: PIGBPTSHIOJCAI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(pyridin-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-3-(pyridin-2-yl)propanoic acid
• Synonyms: (S)-2-Acetylamino-3-pyridin-2-yl-propionic acid

Database IDs

• MDL Number: MFCD18381737
• PubChem SID: 162028392
• PubChem CID: 18395572

CALCULATED PROPERTIES

• Acid pKa: 3.4426048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2353806
• LogD (pH = 7.4): -3.6368406
• Log P: -1.4280697
• Molar Refractivity: 51.8254 cm^3
• Polarizability: 20.41457 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false