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

• ChemBase ID: 210043
• Molecular Formular: C20H28ClN3O6
• Molecular Mass: 441.90582
• Monoisotopic Mass: 441.16666331
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1)[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C20H27N3O6.ClH/c21-15(12-13-4-2-1-3-5-13)19(27)23-10-8-14(9-11-23)18(26)22-16(20(28)29)6-7-17(24)25;/h1-5,14-16H,6-12,21H2,(H,22,26)(H,24,25)(H,28,29);1H/t15-,16-;/m0./s1
• InChIKey: AJVAZIMODNJRKC-MOGJOVFKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265953
• PubChem CID: 24747632

CALCULATED PROPERTIES

• Acid pKa: 3.1784024
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.7756672
• LogD (pH = 7.4): -5.550983
• Log P: -2.6383038
• Molar Refractivity: 103.2016 cm^3
• Polarizability: 40.447983 Å^3
• Polar Surface Area: 150.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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