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

• ChemBase ID: 209094
• Molecular Formular: C23H28ClN3O4
• Molecular Mass: 445.93912
• Monoisotopic Mass: 445.17683407
• SMILES: N(C(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)N)CC1)[C@H](C(=O)O)c1ccccc1.Cl
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)Cc1ccccc1.Cl
• InChI: InChI=1S/C23H27N3O4.ClH/c24-19(15-16-7-3-1-4-8-16)22(28)26-13-11-18(12-14-26)21(27)25-20(23(29)30)17-9-5-2-6-10-17;/h1-10,18-20H,11-15,24H2,(H,25,27)(H,29,30);1H/t19-,20-;/m0./s1
• InChIKey: GPTDMRVROVAKFI-FKLPMGAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265004
• PubChem CID: 52994069

CALCULATED PROPERTIES

• Acid pKa: 3.4056594
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6424776
• LogD (pH = 7.4): -0.7293915
• Log P: -0.64327914
• Molar Refractivity: 112.2752 cm^3
• Polarizability: 43.90691 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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