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

• ChemBase ID: 208170
• Molecular Formular: C21H32ClN3O5
• Molecular Mass: 441.94888
• Monoisotopic Mass: 441.20304882
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)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)Cc1ccc(cc1)O)N)C.Cl
• InChI: InChI=1S/C21H31N3O5.ClH/c1-3-13(2)18(22)20(27)24-10-8-15(9-11-24)19(26)23-17(21(28)29)12-14-4-6-16(25)7-5-14;/h4-7,13,15,17-18,25H,3,8-12,22H2,1-2H3,(H,23,26)(H,28,29);1H/t13?,17-,18-;/m0./s1
• InChIKey: QOIULHAIQZLPAG-URNQBSGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264080
• PubChem CID: 52994046

CALCULATED PROPERTIES

• Acid pKa: 3.3382378
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.98184556
• LogD (pH = 7.4): -1.013713
• Log P: -0.98113513
• Molar Refractivity: 107.9887 cm^3
• Polarizability: 42.321808 Å^3
• Polar Surface Area: 132.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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