methyl 2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]acetate

• ChemBase ID: 180649
• Molecular Formular: C22H32N2O8
• Molecular Mass: 452.49808
• Monoisotopic Mass: 452.21586599
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)OC)Cc1ccc(OC(=O)OC(C)(C)C)cc1)OC(C)(C)C
• Canonical SMILES: COC(=O)CNC(=O)[C@H](Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32N2O8/c1-21(2,3)31-19(27)24-16(18(26)23-13-17(25)29-7)12-14-8-10-15(11-9-14)30-20(28)32-22(4,5)6/h8-11,16H,12-13H2,1-7H3,(H,23,26)(H,24,27)/t16-/m0/s1
• InChIKey: HFBIJHFJEYLKMS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]acetate
• IUPAC Traditional name: methyl 2-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido]acetate

Database IDs

• PubChem SID: 164236559
• PubChem CID: 16395026

CALCULATED PROPERTIES

• Acid pKa: 11.957141
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8908348
• LogD (pH = 7.4): 2.8908243
• Log P: 2.890835
• Molar Refractivity: 114.1235 cm^3
• Polarizability: 45.218906 Å^3
• Polar Surface Area: 129.26 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds