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

• ChemBase ID: 201926
• Molecular Formular: C20H30ClN3O4
• Molecular Mass: 411.9229
• Monoisotopic Mass: 411.19248414
• SMILES: N(C(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)N)CC1)[C@H](C(=O)O)C(C)C.Cl
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H29N3O4.ClH/c1-13(2)17(20(26)27)22-18(24)15-8-10-23(11-9-15)19(25)16(21)12-14-6-4-3-5-7-14;/h3-7,13,15-17H,8-12,21H2,1-2H3,(H,22,24)(H,26,27);1H/t16-,17-;/m0./s1
• InChIKey: NECISLLKFBPOSF-QJHJCNPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257836
• PubChem CID: 52993906

CALCULATED PROPERTIES

• Acid pKa: 3.5755625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1230671
• LogD (pH = 7.4): -1.2086328
• Log P: -1.122931
• Molar Refractivity: 101.4068 cm^3
• Polarizability: 39.855812 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