1-[(3R)-4-[(2S)-2-amino-3-methylbutanamido]-3-(4-chlorophenyl)butanoyl]piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 218248
• Molecular Formular: C21H31Cl2N3O4
• Molecular Mass: 460.39454
• Monoisotopic Mass: 459.16916185
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H](N)C(C)C.Cl
• Canonical SMILES: N[C@H](C(=O)NC[C@@H](c1ccc(cc1)Cl)CC(=O)N1CCC(CC1)C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C21H30ClN3O4.ClH/c1-13(2)19(23)20(27)24-12-16(14-3-5-17(22)6-4-14)11-18(26)25-9-7-15(8-10-25)21(28)29;/h3-6,13,15-16,19H,7-12,23H2,1-2H3,(H,24,27)(H,28,29);1H/t16-,19-;/m0./s1
• InChIKey: SIOPZEIJWVNXBF-QSVLQNJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R)-4-[(2S)-2-amino-3-methylbutanamido]-3-(4-chlorophenyl)butanoyl]piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[(3R)-4-[(2S)-2-amino-3-methylbutanamido]-3-(4-chlorophenyl)butanoyl]piperidine-4-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164274158
• PubChem CID: 44668106

CALCULATED PROPERTIES

• Acid pKa: 3.921942
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7248314
• LogD (pH = 7.4): -0.74552745
• Log P: -0.7192978
• Molar Refractivity: 111.1197 cm^3
• Polarizability: 43.589405 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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