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

• ChemBase ID: 207299
• 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](N)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)O)Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C21H31N3O4.ClH/c1-3-14(2)18(22)20(26)24-11-9-16(10-12-24)19(25)23-17(21(27)28)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: UOJNOFAYJQJLDV-HXKFWYCDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263209
• PubChem CID: 52994019

CALCULATED PROPERTIES

• Acid pKa: 3.560527
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6795215
• LogD (pH = 7.4): -0.70642996
• Log P: -0.6775983
• Molar Refractivity: 106.0078 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
• Description: Ile-X-d-Phe
• Classification: Derivatives & analogs of Natural Compounds