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

• ChemBase ID: 288468
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: O=C(O)CN(C(=O)OCc1ccccc1)C
• Canonical SMILES: CN(C(=O)OCc1ccccc1)CC(=O)O
• InChI: InChI=1S/C11H13NO4/c1-12(7-10(13)14)11(15)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)
• InChIKey: CBWFTZNMONHKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl](methyl)amino}acetic acid
• IUPAC Traditional name: {[(benzyloxy)carbonyl](methyl)amino}acetic acid
• Synonyms: Cbz-Sar-OH

Database IDs

• CAS Number: 39608-31-6
• PubChem SID: 180673999
• PubChem CID: 97053

CALCULATED PROPERTIES

• Acid pKa: 3.793095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47005343
• LogD (pH = 7.4): -2.0267286
• Log P: 1.2388114
• Molar Refractivity: 56.5801 cm^3
• Polarizability: 22.001354 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%