(2S)-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)pentanedioic acid hydrochloride

• ChemBase ID: 213755
• Molecular Formular: C22H30ClN3O6
• Molecular Mass: 467.9431
• Monoisotopic Mass: 467.18231338
• SMILES: C(=O)(C1(CCN(C(=O)[C@H]2NCCC2)CC1)c1ccccc1)N[C@H](C(=O)O)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1)c1ccccc1.Cl
• InChI: InChI=1S/C22H29N3O6.ClH/c26-18(27)9-8-17(20(29)30)24-21(31)22(15-5-2-1-3-6-15)10-13-25(14-11-22)19(28)16-7-4-12-23-16;/h1-3,5-6,16-17,23H,4,7-14H2,(H,24,31)(H,26,27)(H,29,30);1H/t16-,17-;/m0./s1
• InChIKey: YISJMOQDZUGELK-QJHJCNPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)pentanedioic acid hydrochloride
• IUPAC Traditional name: (2S)-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)pentanedioic acid hydrochloride

Database IDs

• PubChem SID: 164269665
• PubChem CID: 44664340

CALCULATED PROPERTIES

• Acid pKa: 3.27593
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.4840415
• LogD (pH = 7.4): -5.165647
• Log P: -2.34514
• Molar Refractivity: 110.7456 cm^3
• Polarizability: 43.39179 Å^3
• Polar Surface Area: 136.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds