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

• ChemBase ID: 214631
• Molecular Formular: C20H38ClN3O4
• Molecular Mass: 419.98642
• Monoisotopic Mass: 419.25508439
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)[C@@H]1CC[C@@H](CNC(=O)[C@@H](CC(C)C)N)CC1.Cl
• Canonical SMILES: CC(C[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)CC(C)C)N)C.Cl
• InChI: InChI=1S/C20H37N3O4.ClH/c1-12(2)9-16(21)19(25)22-11-14-5-7-15(8-6-14)18(24)23-17(20(26)27)10-13(3)4;/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27);1H/t14-,15-,16-,17+;/m1./s1
• InChIKey: YWRIFTAESPUNII-COQBOHPESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270541
• PubChem CID: 52994214

CALCULATED PROPERTIES

• Acid pKa: 3.9369965
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.123501964
• LogD (pH = 7.4): -0.14980589
• Log P: -0.11792349
• Molar Refractivity: 103.8457 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