2-(2-aminopropanamido)propanoic acid

• ChemBase ID: 102073
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: CC(N)C(=O)NC(C)C(=O)O
• Canonical SMILES: CC(C(=O)O)NC(=O)C(N)C
• InChI: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: DEFJQIDDEAULHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopropanamido)propanoic acid
• IUPAC Traditional name: ala-ala
• Synonyms: DL-Ala-DL-Ala; DL-ALA-DL-ALA; DL-ALA-DL-ALA; DL-ALANYL-DL-ALANINE; DL-丙氨酰-DL-丙氨酸

Database IDs

• CAS Number: 2867-20-1
• EC Number: 220-687-2
• MDL Number: MFCD00064407
• PubChem SID: 162089533; 24891440
• PubChem CID: 601

CALCULATED PROPERTIES

• Acid pKa: 3.7263415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3826344
• LogD (pH = 7.4): -3.4162068
• Log P: -3.3796766
• Molar Refractivity: 37.7947 cm^3
• Polarizability: 15.131784 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-270°C

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H12N2O3

DETAILS

MP Biomedicals - 02100057

Crystalline

MP Biomedicals - 05206415

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A9377

Amino Acid Sequence
Ala-Ala

Sigma Aldrich - 850942

Amino Acid Sequence
Ala-Ala