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

• ChemBase ID: 153538
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: C[C@H](C(=O)NCC(=O)O)N
• 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-/m1/s1
• InChIKey: CXISPYVYMQWFLE-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-aminopropanamido]acetic acid
• IUPAC Traditional name: [(2R)-2-aminopropanamido]acetic acid
• Synonyms: D-Ala-Gly

Database IDs

• CAS Number: 3997-90-8
• MDL Number: MFCD00014811
• PubChem SID: 162247677
• PubChem CID: 6992371

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

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C5H10N2O3

DETAILS

Sigma Aldrich - A0628

Biochem/physiol Actions
D-alanylglycine (D-Ala-Gly) is a dipeptide found in a subgroup (Type 1 plants) of Oryza, including cultivated rice plants.