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

• ChemBase ID: 208145
• Molecular Formular: C20H38ClN3O4
• Molecular Mass: 419.98642
• Monoisotopic Mass: 419.25508439
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)C(CC)C)CC1)[C@H](C(=O)O)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(CC)C)C(=O)O)N)C.Cl
• InChI: InChI=1S/C20H37N3O4.ClH/c1-5-12(3)16(21)19(25)22-11-14-7-9-15(10-8-14)18(24)23-17(20(26)27)13(4)6-2;/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27);1H/t12?,13?,14-,15-,16-,17-;/m0./s1
• InChIKey: MDYTWDBQFUGXKM-SGDQICSFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264055
• PubChem CID: 52994045

CALCULATED PROPERTIES

• Acid pKa: 3.9333525
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.032148235
• LogD (pH = 7.4): 0.011171698
• Log P: 0.037833445
• Molar Refractivity: 103.6917 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: Rare Derivatives of Natural Compounds