3-(acetyloxy)-2-aminopropanoic acid

• ChemBase ID: 128685
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: O=C(OCC(N)C(=O)O)C
• Canonical SMILES: CC(=O)OCC(C(=O)O)N
• InChI: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)
• InChIKey: VZXPDPZARILFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-2-aminopropanoic acid
• IUPAC Traditional name: O-acetylserine
• Synonyms: O-Acetylserine

Database IDs

• CAS Number: 66638-22-0
• PubChem SID: 162222991
• PubChem CID: 189
• Chemspider ID: 184
• DrugBank ID: DB01837
• Wikipedia Title: O-Acetylserine

CALCULATED PROPERTIES

• Acid pKa: 1.8610846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4461884
• LogD (pH = 7.4): -3.4707046
• Log P: -3.446146
• Molar Refractivity: 31.1925 cm^3
• Polarizability: 12.917366 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true