2-(3-aminopropanamido)propanoic acid

• ChemBase ID: 131517
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: CC(C(=O)O)NC(=O)CCN
• Canonical SMILES: CC(C(=O)O)NC(=O)CCN
• InChI: InChI=1S/C6H12N2O3/c1-4(6(10)11)8-5(9)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)
• InChIKey: OSOCQWFTTAPWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropanamido)propanoic acid
• IUPAC Traditional name: 2-(3-aminopropanamido)propanoic acid
• Synonyms: β-Ala-Ala

Database IDs

• CAS Number: 34322-87-7
• MDL Number: MFCD00025610
• PubChem SID: 24891427; 162225795
• PubChem CID: 141894

CALCULATED PROPERTIES

• Acid pKa: 3.727266
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.715373
• LogD (pH = 7.4): -3.7170002
• Log P: -3.7114754
• 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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C