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

• ChemBase ID: 212424
• Molecular Formular: C21H32ClN3O4
• Molecular Mass: 425.94948
• Monoisotopic Mass: 425.2081342
• SMILES: N(C(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)N)CC1)[C@H](C(=O)O)[C@@H](CC)C.Cl
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C21H31N3O4.ClH/c1-3-14(2)18(21(27)28)23-19(25)16-9-11-24(12-10-16)20(26)17(22)13-15-7-5-4-6-8-15;/h4-8,14,16-18H,3,9-13,22H2,1-2H3,(H,23,25)(H,27,28);1H/t14-,17+,18+;/m1./s1
• InChIKey: BOJJNBZOZOWNQT-CVLULELNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268334
• PubChem CID: 52994159

CALCULATED PROPERTIES

• Acid pKa: 3.6369221
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.67869383
• LogD (pH = 7.4): -0.7636299
• Log P: -0.67811984
• Molar Refractivity: 106.0078 cm^3
• Polarizability: 41.692707 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