(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-methylpentanoic acid

• ChemBase ID: 200055
• Molecular Formular: C26H39N3O6
• Molecular Mass: 489.60436
• Monoisotopic Mass: 489.28388598
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)C(CC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H39N3O6/c1-6-17(2)21(24(32)33)28-22(30)19-12-14-29(15-13-19)23(31)20(16-18-10-8-7-9-11-18)27-25(34)35-26(3,4)5/h7-11,17,19-21H,6,12-16H2,1-5H3,(H,27,34)(H,28,30)(H,32,33)/t17?,20-,21-/m0/s1
• InChIKey: DNOPEGFCUXYPCK-FUKGKQRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164255965
• PubChem CID: 16399547

CALCULATED PROPERTIES

• Acid pKa: 3.9368992
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5085859
• LogD (pH = 7.4): -0.115382224
• Log P: 3.0787776
• Molar Refractivity: 130.8808 cm^3
• Polarizability: 51.30829 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds