benzyl (4R)-4-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoate

• ChemBase ID: 73364
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: O(C(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N)Cc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)CC[C@H](C(=O)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-13(15(18)21)9-10-14(20)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,18,21)(H,19,22)/t13-/m1/s1
• InChIKey: LMVZKASXYQOUSK-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (4R)-4-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoate
• IUPAC Traditional name: benzyl (4R)-4-[(tert-butoxycarbonyl)amino]-4-carbamoylbutanoate
• Synonyms: Benzyl L-isoglutaminate,N-BOC proteced; (S)-Benzyl 4-amino-5-(aminocarbonyl)pentanoate, N4-BOC protected

Database IDs

• CAS Number: 292870-04-3
• MDL Number: MFCD01073597
• PubChem SID: 162038284
• PubChem CID: 7037012

CALCULATED PROPERTIES

• Acid pKa: 13.448361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.62366
• LogD (pH = 7.4): 1.6236596
• Log P: 1.62366
• Molar Refractivity: 87.3646 cm^3
• Polarizability: 34.50436 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant