2-(2-chloroacetamido)-3-hydroxypropanoic acid

• ChemBase ID: 108665
• Molecular Formular: C5H8ClNO4
• Molecular Mass: 181.57432
• Monoisotopic Mass: 181.01418542
• SMILES: OCC(NC(=O)CCl)C(=O)O
• Canonical SMILES: OCC(C(=O)O)NC(=O)CCl
• InChI: InChI=1S/C5H8ClNO4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2H2,(H,7,9)(H,10,11)
• InChIKey: SGCJRDDJGFXEAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-(2-chloroacetamido)-3-hydroxypropanoic acid
• Synonyms: CHLOROACETYL-DL-SERINE

Database IDs

• CAS Number: 80174-65-8
• PubChem SID: 162094604
• PubChem CID: 294515

CALCULATED PROPERTIES

• Acid pKa: 3.3396492
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.414596
• LogD (pH = 7.4): -4.6873927
• Log P: -1.2694309
• Molar Refractivity: 36.238 cm^3
• Polarizability: 14.460319 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208231

MP Biomedicals Rare Chemical collection