3-[(2S)-2-aminopropanamido]propanoic acid

• ChemBase ID: 102134
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: C[C@H](N)C(=O)NCCC(=O)O
• Canonical SMILES: C[C@@H](C(=O)NCCC(=O)O)N
• InChI: InChI=1S/C6H12N2O3/c1-4(7)6(11)8-3-2-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/t4-/m0/s1
• InChIKey: LHMWTJPMNYKPGC-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-aminopropanamido]propanoic acid
• IUPAC Traditional name: 3-[(2S)-2-aminopropanamido]propanoic acid
• Synonyms: ALA-β-ALA; L-ALANYL-β-ALANINE

Database IDs

• CAS Number: 52788-02-0
• PubChem SID: 162089543
• PubChem CID: 14602335

CALCULATED PROPERTIES

• Acid pKa: 4.1803956
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7220497
• LogD (pH = 7.4): -3.7449627
• Log P: -3.7117755
• Molar Refractivity: 38.0002 cm^3
• Polarizability: 15.131784 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100310

Crystalline