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

• ChemBase ID: 214176
• Molecular Formular: C20H38ClN3O4
• Molecular Mass: 419.98642
• Monoisotopic Mass: 419.25508439
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H](CC(C)C)N)CC1)[C@H](C(=O)O)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](CC(C)C)N)C.Cl
• InChI: InChI=1S/C20H37N3O4.ClH/c1-5-13(4)17(20(26)27)23-18(24)15-8-6-14(7-9-15)11-22-19(25)16(21)10-12(2)3;/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27);1H/t13?,14-,15-,16-,17-;/m0./s1
• InChIKey: CKNQDLNKTCVVSZ-HDSJWUGFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270086
• PubChem CID: 52994205

CALCULATED PROPERTIES

• Acid pKa: 3.9333503
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.045489796
• LogD (pH = 7.4): -0.07187248
• Log P: -0.03996536
• Molar Refractivity: 103.7687 cm^3
• Polarizability: 41.31513 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