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

• ChemBase ID: 209073
• Molecular Formular: C21H32ClN3O4
• Molecular Mass: 425.94948
• Monoisotopic Mass: 425.2081342
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)O)Cc2ccccc2)CC1)[C@H](CC(C)C)N.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)O)Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C21H31N3O4.ClH/c1-14(2)12-17(22)20(26)24-10-8-16(9-11-24)19(25)23-18(21(27)28)13-15-6-4-3-5-7-15;/h3-7,14,16-18H,8-13,22H2,1-2H3,(H,23,25)(H,27,28);1H/t17-,18+;/m0./s1
• InChIKey: WRACKAXCDIRZRD-CJRXIRLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264983
• PubChem CID: 52994068

CALCULATED PROPERTIES

• Acid pKa: 3.5605261
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7573822
• LogD (pH = 7.4): -0.78977877
• Log P: -0.75562346
• Molar Refractivity: 106.0848 cm^3
• Polarizability: 41.6927 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