2-{[(benzyloxy)carbonyl]amino}-2-hydroxyacetic acid

• ChemBase ID: 294072
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: O=C(O)C(NC(=O)OCc1ccccc1)O
• Canonical SMILES: OC(C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C10H11NO5/c12-8(9(13)14)11-10(15)16-6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,11,15)(H,13,14)
• InChIKey: JQEZLSUFDXSIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-2-hydroxyacetic acid
• IUPAC Traditional name: {[(benzyloxy)carbonyl]amino}(hydroxy)acetic acid
• Synonyms: 2-(((Benzyloxy)carbonyl)amino)-2-hydroxyacetic acid

Database IDs

• CAS Number: 56538-57-9
• MDL Number: MFCD02179279
• PubChem SID: 180679603
• PubChem CID: 3509506

CALCULATED PROPERTIES

• Acid pKa: 3.0994325
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.644762
• LogD (pH = 7.4): -2.7351358
• Log P: 0.7263956
• Molar Refractivity: 52.8818 cm^3
• Polarizability: 20.855982 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%