(2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)propanamido]-4-carbamoylbutanoic acid

• ChemBase ID: 212140
• Molecular Formular: C25H36N4O7
• Molecular Mass: 504.57594
• Monoisotopic Mass: 504.25839951
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C25H36N4O7/c1-16(20(31)28-18(21(32)33)10-11-19(26)30)27-22(34)25(17-8-6-5-7-9-17)12-14-29(15-13-25)23(35)36-24(2,3)4/h5-9,16,18H,10-15H2,1-4H3,(H2,26,30)(H,27,34)(H,28,31)(H,32,33)/t16-,18-/m0/s1
• InChIKey: ARJXXRPAGDKJHF-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)propanamido]-4-carbamoylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}propanamido]-4-carbamoylbutanoic acid

Database IDs

• PubChem SID: 164268050
• PubChem CID: 16404279

CALCULATED PROPERTIES

• Acid pKa: 3.605467
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.2699828
• LogD (pH = 7.4): -2.721018
• Log P: 0.6201122
• Molar Refractivity: 129.8738 cm^3
• Polarizability: 50.743782 Å^3
• Polar Surface Area: 168.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds