2-[(2-amino-1-hydroxypropylidene)amino]acetic acid

• ChemBase ID: 102138
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: CC(N)/C(=N/CC(=O)O)/O
• Canonical SMILES: CC(/C(=N/CC(=O)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)
• InChIKey: CXISPYVYMQWFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-1-hydroxypropylidene)amino]acetic acid
• IUPAC Traditional name: [(2-amino-1-hydroxypropylidene)amino]acetic acid
• Synonyms: H-Ala-D-Isoglyn-OH; DL-ALANYLGLYCINE; DL-ALA-GLY

Database IDs

• CAS Number: 1188-01-8
• PubChem SID: 162088082
• PubChem CID: 79094

CALCULATED PROPERTIES

• Acid pKa: 3.959323
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.499682
• LogD (pH = 7.4): -5.1481657
• Log P: -3.2991693
• Molar Refractivity: 33.8225 cm^3
• Polarizability: 13.277963 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02100314

Crystalline