2-[(2S)-2-aminopropanamido]acetic acid

• ChemBase ID: 102135
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: C[C@H](N)C(=O)NCC(=O)O
• Canonical SMILES: C[C@@H](C(=O)NCC(=O)O)N
• InChI: InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1
• InChIKey: CXISPYVYMQWFLE-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-aminopropanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-aminopropanamido]acetic acid
• Synonyms: L-Alanyl-glycine; Ala-Gly; Ala-Gly; H-Ala-Gly-OH; L-ALANYLGLYCINE

Database IDs

• CAS Number: 687-69-4
• EC Number: 211-699-9
• MDL Number: MFCD00065107
• Beilstein Number: 1723438
• PubChem SID: 24890462; 162088127; 24845839
• PubChem CID: 6998029

CALCULATED PROPERTIES

• Acid pKa: 3.6593788
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9507923
• LogD (pH = 7.4): -3.9851785
• Log P: -3.9484138
• Molar Refractivity: 33.3008 cm^3
• Polarizability: 13.317601 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249-255 °C (dec.)
• Optical Rotation: [α]20/D +51±1°, c = 2% in H2O

Safety Information

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

Product Information

• Purity: ≥99%; ≥99.0% (T)
• Grade: puriss.
• Linear Formula: CH3CH(NH2)CONHCH2COOH

DETAILS

MP Biomedicals - 02100311

Crystalline
Purity: 99+%

Sigma Aldrich - A0878

Biochem/physiol Actions
L-alanylglycine is a simple nutritional dipeptide also used for physical chemistry studies such as hydrogen bonding and heavy metal complexation.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A0878.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.