(2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(4-methylphenyl)butanehydrazide

• ChemBase ID: 2789
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C1CCCCC1C[C@@H](N)[C@H](O)C(=O)NNc1ccc(cc1)C
• Canonical SMILES: O[C@H](C(=O)NNc1ccc(cc1)C)[C@@H](CC1CCCCC1)N
• InChI: InChI=1S/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: IQMLIGOOOFEBAH-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(4-methylphenyl)butanehydrazide
• IUPAC Traditional name: (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(4-methylphenyl)butanehydrazide
• Synonyms: N'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide

Database IDs

• PubChem SID: 160966237; 46504926
• PubChem CID: 448288

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.446575
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.11065427
• LogD (pH = 7.4): 1.3459558
• Log P: 2.7237258
• Molar Refractivity: 88.6782 cm^3
• Polarizability: 34.268364 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.41
• LOG S: -3.51
• Solubility (Water): 9.52e-02 g/l

DETAILS

DrugBank - DB03086

Drug information: experimental