methyl 2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanoate

• ChemBase ID: 54211
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: c1cccc(c1)COC(=O)NC(C(=O)OC)CO
• Canonical SMILES: OCC(C(=O)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15NO5/c1-17-11(15)10(7-14)13-12(16)18-8-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,13,16)
• InChIKey: CINAUOAOVQPWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanoate
• IUPAC Traditional name: methyl 2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanoate
• Synonyms: Methyl 2-benzyloxycarbonylamino-3-hydroxypropionate

Database IDs

• MDL Number: MFCD00136653
• PubChem SID: 162058974
• PubChem CID: 323417

CALCULATED PROPERTIES

• Acid pKa: 13.012634
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6828836
• LogD (pH = 7.4): 0.68288267
• Log P: 0.6828836
• Molar Refractivity: 62.4901 cm^3
• Polarizability: 24.739225 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%