benzyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoate

• ChemBase ID: 271874
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C(=O)(N[C@H](CC(=O)N)C(=O)OCc1ccccc1)OC(C)(C)C
• Canonical SMILES: NC(=O)C[C@H](C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O5/c1-16(2,3)23-15(21)18-12(9-13(17)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,17,19)(H,18,21)/t12-/m1/s1
• InChIKey: VNFPRPGXGYMAKL-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoate
• IUPAC Traditional name: benzyl (2R)-2-[(tert-butoxycarbonyl)amino]-3-carbamoylpropanoate
• Synonyms: benzyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoate

Database IDs

• MDL Number: MFCD18089443
• PubChem SID: 164327784
• PubChem CID: 14420403

CALCULATED PROPERTIES

• Acid pKa: 13.290648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3349987
• LogD (pH = 7.4): 1.3349983
• Log P: 1.3349987
• Molar Refractivity: 82.6096 cm^3
• Polarizability: 32.672565 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.669

Product Information

• Purity: 95%