2-acetamido-3-hydroxypropanoic acid

• ChemBase ID: 80110
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: N(C(C(=O)O)CO)C(=O)C
• Canonical SMILES: OCC(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)
• InChIKey: JJIHLJJYMXLCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-hydroxypropanoic acid
• IUPAC Traditional name: N-acetyl-serine; 2-acetamido-3-hydroxypropanoic acid
• Synonyms: 2-(Acetylamino)-3-hydroxypropanoic acid; 2-(Acetylamino)-3-hydroxypropionic acid; 2-Acetamido-3-hydroxypropanoic acid; N-Acetyl-DL-serine; N-Acetyl-DL-serine; N-乙酰基-DL-丝氨酸

Database IDs

• CAS Number: 97-14-3
• MDL Number: MFCD00037248
• PubChem SID: 162067230; 24890681
• PubChem CID: 352294

CALCULATED PROPERTIES

• Acid pKa: 3.611001
• 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

PROPERTIES

Physical Property

• Melting Point: 130-132°C

Safety Information

• Storage Warning: Irritant/Store at -20°C
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 98+%