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

• ChemBase ID: 214449
• Molecular Formular: C18H34ClN3O4
• Molecular Mass: 391.93326
• Monoisotopic Mass: 391.22378426
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)C(C)C)CC1)[C@@H](C(=O)O)C(C)C.Cl
• Canonical SMILES: CC([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/C18H33N3O4.ClH/c1-10(2)14(19)17(23)20-9-12-5-7-13(8-6-12)16(22)21-15(11(3)4)18(24)25;/h10-15H,5-9,19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25);1H/t12-,13-,14-,15+;/m0./s1
• InChIKey: DLRDEUHPCZNTSK-UMEYXWOPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270359
• PubChem CID: 52994210

CALCULATED PROPERTIES

• Acid pKa: 3.8847904
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.8562327
• LogD (pH = 7.4): -0.8776774
• Log P: -0.8512137
• Molar Refractivity: 94.4897 cm^3
• Polarizability: 37.644688 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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