(2S)-3-(acetyloxy)-2-aminopropanoic acid

• ChemBase ID: 1607
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: CC(=O)OC[C@H](N)C(=O)O
• Canonical SMILES: CC(=O)OC[C@@H](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)/t4-/m0/s1
• InChIKey: VZXPDPZARILFQX-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(acetyloxy)-2-aminopropanoic acid
• IUPAC Traditional name: O-acetyl-L-serine
• Synonyms: O-ACETYL-L-SERINE; O-Acetylserine

Database IDs

• CAS Number: 4985-36-8; 5147-00-2
• PubChem SID: 160965064; 46507422
• PubChem CID: 6995274; 99478

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -2.85
• LOG S: 0.07
• Solubility (Water): 1.74e+02 g/l

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02105006

Crystalline
Hydrochloride

DrugBank - DB01837

• Drug Groups: experimental
• External Links: Wikipedia