2-(2-aminoacetamido)-3-hydroxypropanoic acid

• ChemBase ID: 153465
• Molecular Formular: C5H10N2O4
• Molecular Mass: 162.1439
• Monoisotopic Mass: 162.06405681
• SMILES: C(C(C(=O)O)NC(=O)CN)O
• Canonical SMILES: OCC(C(=O)O)NC(=O)CN
• InChI: InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)
• InChIKey: BCCRXDTUTZHDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-(2-aminoacetamido)-3-hydroxypropanoic acid
• Synonyms: Gly-D-Ser

Database IDs

• CAS Number: 82660-87-5
• MDL Number: MFCD00025583
• PubChem SID: 162247604
• PubChem CID: 102466

CALCULATED PROPERTIES

• Acid pKa: 3.3564572
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.995702
• LogD (pH = 7.4): -5.060666
• Log P: -4.9959664
• Molar Refractivity: 34.8445 cm^3
• Polarizability: 14.025267 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C5H10N2O4
• Classification: Derivatives & analogs of Natural Compounds