benzyl (2R)-2-[(2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanoate

• ChemBase ID: 191843
• Molecular Formular: C29H47N3O6
• Molecular Mass: 533.69998
• Monoisotopic Mass: 533.34648624
• SMILES: N(C(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)CC(C)C)[C@@H](C(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N[C@@H](C(=O)OCc1ccccc1)C(C)C)NC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)C
• InChI: InChI=1S/C29H47N3O6/c1-18(2)15-22(30-25(33)23(16-19(3)4)31-28(36)38-29(7,8)9)26(34)32-24(20(5)6)27(35)37-17-21-13-11-10-12-14-21/h10-14,18-20,22-24H,15-17H2,1-9H3,(H,30,33)(H,31,36)(H,32,34)/t22-,23-,24-/m1/s1
• InChIKey: NRWJYENHDPQJBQ-WXFUMESZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R)-2-[(2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanoate
• IUPAC Traditional name: benzyl (2R)-2-[(2R)-2-[(2R)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanoate

Database IDs

• PubChem SID: 164247753
• PubChem CID: 16397742

CALCULATED PROPERTIES

• Acid pKa: 12.075844
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.1064305
• LogD (pH = 7.4): 5.106423
• Log P: 5.106431
• Molar Refractivity: 145.6896 cm^3
• Polarizability: 57.782494 Å^3
• Polar Surface Area: 122.83 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds