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

• ChemBase ID: 209141
• Molecular Formular: C24H30ClN3O4
• Molecular Mass: 459.9657
• Monoisotopic Mass: 459.19248414
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C24H29N3O4.ClH/c25-20(15-17-7-3-1-4-8-17)23(29)27-13-11-19(12-14-27)22(28)26-21(24(30)31)16-18-9-5-2-6-10-18;/h1-10,19-21H,11-16,25H2,(H,26,28)(H,30,31);1H/t20-,21-;/m0./s1
• InChIKey: VJHLQCLJVIITMB-GUTACTQSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265051
• PubChem CID: 52994071

CALCULATED PROPERTIES

• Acid pKa: 3.560516
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.35419142
• LogD (pH = 7.4): -0.43989867
• Log P: -0.35415375
• Molar Refractivity: 117.0302 cm^3
• Polarizability: 45.749985 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