3-acetamidopropanoic acid

• ChemBase ID: 45572
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(=O)(CCNC(=O)C)O
• Canonical SMILES: OC(=O)CCNC(=O)C
• InChI: InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
• InChIKey: LJLLAWRMBZNPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamidopropanoic acid
• IUPAC Traditional name: N-acetyl-β-alanine
• Synonyms: N-Acetyl-beta-alanine; N-Acetyl-beta-alanine; 3-(Acetylamino)propanoic Acid; 3-(Acetylamino)propionic Acid; 3-Acetamidopropanoic Acid; 3-Acetamidopropionic Acid; Acetyl-β-alanine; N-Acetyl-3-aminopropanoic Acid; N-Acetyl-β-alanine; NSC 32039; N-Acetyl-β-alanine; N-乙酰-β-丙胺酸

Database IDs

• CAS Number: 3025-95-4
• EC Number: 221-185-6
• MDL Number: MFCD00037296
• PubChem SID: 162050335
• PubChem CID: 76406

CALCULATED PROPERTIES

• Acid pKa: 4.3423805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2766018
• LogD (pH = 7.4): -4.023353
• Log P: -1.0916163
• Molar Refractivity: 30.1466 cm^3
• Polarizability: 11.793255 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Cyrstalline Solid
• Melting Point: 77°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - A168070

Abnormal amino acid metbolite formed in patients with isovaleric acidemia (IVA)

REFERENCES

• Liu, Z., et al.: J. Med. Chem., 45, 631 (2002)
• Loots, D., et al.: Clin. Chem., 51, 1510 (2002)