(2S)-2-[(3R)-3-(4-chlorophenyl)-4-(piperidin-4-ylformamido)butanamido]-2-phenylacetic acid hydrochloride

• ChemBase ID: 217840
• Molecular Formular: C24H29Cl2N3O4
• Molecular Mass: 494.41076
• Monoisotopic Mass: 493.15351178
• SMILES: [C@@H](NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)C1CCNCC1)(C(=O)O)c1ccccc1.Cl
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)C[C@H](c1ccc(cc1)Cl)CNC(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C24H28ClN3O4.ClH/c25-20-8-6-16(7-9-20)19(15-27-23(30)18-10-12-26-13-11-18)14-21(29)28-22(24(31)32)17-4-2-1-3-5-17;/h1-9,18-19,22,26H,10-15H2,(H,27,30)(H,28,29)(H,31,32);1H/t19-,22-;/m0./s1
• InChIKey: XNTKEUKNWNEKRV-CQERKEQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3R)-3-(4-chlorophenyl)-4-(piperidin-4-ylformamido)butanamido]-2-phenylacetic acid hydrochloride
• IUPAC Traditional name: (S)-[(3R)-3-(4-chlorophenyl)-4-(piperidin-4-ylformamido)butanamido](phenyl)acetic acid hydrochloride

Database IDs

• PubChem SID: 164273750
• PubChem CID: 44667999

CALCULATED PROPERTIES

• Acid pKa: 3.317457
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.23924881
• LogD (pH = 7.4): -0.23759341
• Log P: -0.23722737
• Molar Refractivity: 121.866 cm^3
• Polarizability: 47.630287 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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