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

• ChemBase ID: 212694
• Molecular Formular: C27H37N3O8
• Molecular Mass: 531.59798
• Monoisotopic Mass: 531.25806516
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)CCC(=O)O)(CC2)c2ccccc2)CCC1
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C27H37N3O8/c1-26(2,3)38-25(37)30-15-7-10-20(30)22(33)29-16-13-27(14-17-29,18-8-5-4-6-9-18)24(36)28-19(23(34)35)11-12-21(31)32/h4-6,8-9,19-20H,7,10-17H2,1-3H3,(H,28,36)(H,31,32)(H,34,35)/t19-,20-/m0/s1
• InChIKey: VYKQMZNBMLWTFJ-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268604
• PubChem CID: 16404604

CALCULATED PROPERTIES

• Acid pKa: 3.5759265
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.3624836
• LogD (pH = 7.4): -4.587886
• Log P: 1.6997204
• Molar Refractivity: 135.7407 cm^3
• Polarizability: 53.02412 Å^3
• Polar Surface Area: 153.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds