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

• ChemBase ID: 212938
• Molecular Formular: C26H35N3O8
• Molecular Mass: 517.5714
• Monoisotopic Mass: 517.2424151
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)(CC2)c2ccccc2)CCC1
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C26H35N3O8/c1-25(2,3)37-24(36)29-13-7-10-19(29)21(32)28-14-11-26(12-15-28,17-8-5-4-6-9-17)23(35)27-18(22(33)34)16-20(30)31/h4-6,8-9,18-19H,7,10-16H2,1-3H3,(H,27,35)(H,30,31)(H,33,34)/t18-,19-/m0/s1
• InChIKey: NURTYVJRYIJSGF-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268848
• PubChem CID: 16404760

CALCULATED PROPERTIES

• Acid pKa: 3.6312778
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.71767527
• LogD (pH = 7.4): -3.749069
• Log P: 1.4110591
• Molar Refractivity: 130.9857 cm^3
• Polarizability: 51.196365 Å^3
• Polar Surface Area: 153.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds