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

• ChemBase ID: 210687
• Molecular Formular: C19H36ClN3O4
• Molecular Mass: 405.95984
• Monoisotopic Mass: 405.23943433
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)C(CC)C)CC1)[C@H](C(=O)O)C(C)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)C(C)C)N)C.Cl
• InChI: InChI=1S/C19H35N3O4.ClH/c1-5-12(4)15(20)18(24)21-10-13-6-8-14(9-7-13)17(23)22-16(11(2)3)19(25)26;/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26);1H/t12?,13-,14-,15-,16-;/m0./s1
• InChIKey: GIBDJSIUEBERPQ-RZEFDKFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266597
• PubChem CID: 52994103

CALCULATED PROPERTIES

• Acid pKa: 3.8847902
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.4116376
• LogD (pH = 7.4): -0.4336067
• Log P: -0.4066341
• Molar Refractivity: 99.0907 cm^3
• Polarizability: 39.479443 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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