tert-butyl 2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido]acetate

• ChemBase ID: 184112
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)OC(C)(C)C)Cc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)NCC(=O)OC(C)(C)C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H28N2O5/c1-23(2,3)30-20(26)15-24-21(27)19(14-17-10-6-4-7-11-17)25-22(28)29-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)(H,25,28)/t19-/m0/s1
• InChIKey: FKEPARICYDXJLM-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido]acetate
• IUPAC Traditional name: tert-butyl 2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido]acetate

Database IDs

• PubChem SID: 164240022
• PubChem CID: 7076406

CALCULATED PROPERTIES

• Acid pKa: 12.441367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3347964
• LogD (pH = 7.4): 3.3347929
• Log P: 3.3347964
• Molar Refractivity: 112.1745 cm^3
• Polarizability: 44.059223 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: D-isomer
• Classification: Rare Derivatives of Natural Compounds