2-[(2-amino-1-hydroxyethylidene)amino]-3-hydroxypropanoic acid

• ChemBase ID: 102494
• Molecular Formular: C5H10N2O4
• Molecular Mass: 162.1439
• Monoisotopic Mass: 162.06405681
• SMILES: NC/C(=N/C(CO)C(=O)O)/O
• Canonical SMILES: OCC(C(=O)O)/N=C(/CN)\O
• InChI: InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)
• InChIKey: BCCRXDTUTZHDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-1-hydroxyethylidene)amino]-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[(2-amino-1-hydroxyethylidene)amino]-3-hydroxypropanoic acid
• Synonyms: GLY-SER

Database IDs

• CAS Number: 7361-43-5
• EC Number: 230-901-6
• PubChem SID: 162088707
• PubChem CID: 102466

CALCULATED PROPERTIES

• Acid pKa: 3.6757257
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.599482
• LogD (pH = 7.4): -6.2821436
• Log P: -4.321059
• Molar Refractivity: 35.3662 cm^3
• Polarizability: 13.986525 Å^3
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02101890

Crystalline