tert-butyl (2R)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-4-methylpentanoate

• ChemBase ID: 182484
• Molecular Formular: C23H36N2O5
• Molecular Mass: 420.54234
• Monoisotopic Mass: 420.26242226
• SMILES: C(=O)(N[C@@H](C(=O)OC(C)(C)C)CC(C)C)[C@H](NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: CC(C[C@H](C(=O)OC(C)(C)C)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C23H36N2O5/c1-15(2)13-18(21(27)30-23(5,6)7)24-20(26)19(16(3)4)25-22(28)29-14-17-11-9-8-10-12-17/h8-12,15-16,18-19H,13-14H2,1-7H3,(H,24,26)(H,25,28)/t18-,19-/m1/s1
• InChIKey: GJNVXYKCXJVRNH-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-4-methylpentanoate
• IUPAC Traditional name: tert-butyl (2R)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-4-methylpentanoate

Database IDs

• PubChem SID: 164238394
• PubChem CID: 7075551

CALCULATED PROPERTIES

• Acid pKa: 12.438152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3888397
• LogD (pH = 7.4): 4.388836
• Log P: 4.3888397
• Molar Refractivity: 114.7186 cm^3
• Polarizability: 45.517593 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds