3-(2-aminoacetamido)propanoic acid

• ChemBase ID: 109304
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: NCC(=O)NCCC(=O)O
• Canonical SMILES: NCC(=O)NCCC(=O)O
• InChI: InChI=1S/C5H10N2O3/c6-3-4(8)7-2-1-5(9)10/h1-3,6H2,(H,7,8)(H,9,10)
• InChIKey: YOKCETMQAPIAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoacetamido)propanoic acid
• IUPAC Traditional name: 3-(2-aminoacetamido)propanoic acid
• Synonyms: GLYCYL-β-ALANINE

Database IDs

• CAS Number: 7536-21-2
• PubChem SID: 162094766
• PubChem CID: 97048

CALCULATED PROPERTIES

• Acid pKa: 4.067697
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.2856736
• LogD (pH = 7.4): -4.3403144
• Log P: -4.278813
• Molar Refractivity: 33.506298 cm^3
• Polarizability: 13.317601 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210556

MP Biomedicals Rare Chemical collection