(2S)-2-acetamidopropanoic acid

• ChemBase ID: 102997
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C[C@H](NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
• InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamidopropanoic acid
• IUPAC Traditional name: N-acetylalanine
• Synonyms: N-ACETYL-L-ALANINE; N-Acetyl-L-alanine; Ac-Ala-OH; N-乙酰-L-丙氨酸

Database IDs

• CAS Number: 97-69-8
• EC Number: 202-602-0
• MDL Number: MFCD00063132
• Beilstein Number: 1722932
• PubChem SID: 24890887; 162089366
• PubChem CID: 88064

CALCULATED PROPERTIES

• Acid pKa: 3.8892276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3759453
• LogD (pH = 7.4): -3.9789882
• Log P: -0.7598647
• Molar Refractivity: 29.9411 cm^3
• Polarizability: 11.793255 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-130°C; 122-128°C
• Optical Rotation: -64 (c=2 in water)

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~99%; 96%

DETAILS

MP Biomedicals - 02150227

Crystalline
Purity: ~99%

Sigma Aldrich - A4625

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A4625.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.