methyl 2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-6-{[(tert-butoxy)carbonyl]amino}hexanamido]-4-methylpentanoate

• ChemBase ID: 191315
• Molecular Formular: C26H41N3O7
• Molecular Mass: 507.61964
• Monoisotopic Mass: 507.29445067
• SMILES: C(=O)(NC(C(=O)OC)CC(C)C)[C@@H](NC(=O)OCc1ccccc1)CCCCNC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C(NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCCCNC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C26H41N3O7/c1-18(2)16-21(23(31)34-6)28-22(30)20(14-10-11-15-27-24(32)36-26(3,4)5)29-25(33)35-17-19-12-8-7-9-13-19/h7-9,12-13,18,20-21H,10-11,14-17H2,1-6H3,(H,27,32)(H,28,30)(H,29,33)/t20-,21?/m0/s1
• InChIKey: IHBZICOYXRMYLP-BGERDNNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-6-{[(tert-butoxy)carbonyl]amino}hexanamido]-4-methylpentanoate
• IUPAC Traditional name: methyl 2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-6-[(tert-butoxycarbonyl)amino]hexanamido]-4-methylpentanoate

Database IDs

• PubChem SID: 164247225
• PubChem CID: 16397641

CALCULATED PROPERTIES

• Acid pKa: 12.118967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8075814
• LogD (pH = 7.4): 3.807574
• Log P: 3.8075814
• Molar Refractivity: 134.1026 cm^3
• Polarizability: 52.99056 Å^3
• Polar Surface Area: 132.06 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds