(2S)-2-acetamido-3-hydroxypropanoic acid

• ChemBase ID: 2083
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: CC(=O)N[C@@H](CO)C(=O)O
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1
• InChIKey: JJIHLJJYMXLCOY-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-hydroxypropanoic acid
• IUPAC Traditional name: N-acetyl-serine
• Synonyms: N-Acetyl-Serine

Database IDs

• CAS Number: 16354-58-8
• PubChem SID: 46504512; 160965537
• PubChem CID: 65249

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.611003
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6915202
• LogD (pH = 7.4): -5.145944
• Log P: -1.8067747
• Molar Refractivity: 31.4848 cm^3
• Polarizability: 12.505613 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.36
• LOG S: -0.24
• Solubility (Water): 8.46e+01 g/l

DETAILS

DrugBank - DB02340

Drug information: experimental