(2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid

• ChemBase ID: 214245
• Molecular Formular: C26H37N3O7
• Molecular Mass: 503.58788
• Monoisotopic Mass: 503.26315054
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(O)C)(CC2)c2ccccc2)CCC1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1)O
• InChI: InChI=1S/C26H37N3O7/c1-17(30)20(22(32)33)27-23(34)26(18-9-6-5-7-10-18)12-15-28(16-13-26)21(31)19-11-8-14-29(19)24(35)36-25(2,3)4/h5-7,9-10,17,19-20,30H,8,11-16H2,1-4H3,(H,27,34)(H,32,33)/t17?,19-,20-/m0/s1
• InChIKey: SHIPLYKYXGTSKL-MFUMQWNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164270155
• PubChem CID: 16405313

CALCULATED PROPERTIES

• Acid pKa: 3.7692776
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.30933923
• LogD (pH = 7.4): -1.8536885
• Log P: 1.4225361
• Molar Refractivity: 130.9128 cm^3
• Polarizability: 51.244427 Å^3
• Polar Surface Area: 136.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds