(2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)butanedioic acid hydrochloride

• ChemBase ID: 208657
• Molecular Formular: C19H26ClN3O6
• Molecular Mass: 427.87924
• Monoisotopic Mass: 427.15101325
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CC(=O)O)Cc1ccccc1.Cl
• InChI: InChI=1S/C19H25N3O6.ClH/c20-14(10-12-4-2-1-3-5-12)18(26)22-8-6-13(7-9-22)17(25)21-15(19(27)28)11-16(23)24;/h1-5,13-15H,6-11,20H2,(H,21,25)(H,23,24)(H,27,28);1H/t14-,15-;/m0./s1
• InChIKey: WGGDUHHQPJCYEB-YYLIZZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)butanedioic acid hydrochloride
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)butanedioic acid hydrochloride

Database IDs

• PubChem SID: 164264567
• PubChem CID: 52994060

CALCULATED PROPERTIES

• Acid pKa: 3.1777935
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.117591
• LogD (pH = 7.4): -4.909884
• Log P: -2.721127
• Molar Refractivity: 98.4466 cm^3
• Polarizability: 38.619896 Å^3
• Polar Surface Area: 150.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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