(2S)-3-phenyl-2-{[(1r,4r)-4-{[(2S)-2-amino-3-methylpentanamido]methyl}cyclohexyl]formamido}propanoic acid hydrochloride

• ChemBase ID: 214297
• Molecular Formular: C23H36ClN3O4
• Molecular Mass: 454.00264
• Monoisotopic Mass: 453.23943433
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)C(CC)C)CC1.Cl
• Canonical SMILES: CCC([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C23H35N3O4.ClH/c1-3-15(2)20(24)22(28)25-14-17-9-11-18(12-10-17)21(27)26-19(23(29)30)13-16-7-5-4-6-8-16;/h4-8,15,17-20H,3,9-14,24H2,1-2H3,(H,25,28)(H,26,27)(H,29,30);1H/t15?,17-,18-,19-,20-;/m0./s1
• InChIKey: OGWXIRIVNFJFGK-JXWKFKJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{[(1r,4r)-4-{[(2S)-2-amino-3-methylpentanamido]methyl}cyclohexyl]formamido}propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-3-phenyl-2-{[(1r,4r)-4-{[(2S)-2-amino-3-methylpentanamido]methyl}cyclohexyl]formamido}propanoic acid hydrochloride

Database IDs

• PubChem SID: 164270207
• PubChem CID: 24761060

CALCULATED PROPERTIES

• Acid pKa: 3.8130167
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.35820663
• LogD (pH = 7.4): 0.33495456
• Log P: 0.36232793
• Molar Refractivity: 114.7141 cm^3
• Polarizability: 45.36865 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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