(2R)-2-tert-butyl-N-(pentan-3-yl)butanediamide

• ChemBase ID: 6086
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: NC(=O)[C@@H](C(C)(C)C)CC(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)C[C@H](C(C)(C)C)C(=O)N)CC
• InChI: InChI=1S/C13H26N2O2/c1-6-9(7-2)15-11(16)8-10(12(14)17)13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,17)(H,15,16)/t10-/m0/s1
• InChIKey: UVHRROJQACYJNP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-tert-butyl-N-(pentan-3-yl)butanediamide
• IUPAC Traditional name: (2R)-2-tert-butyl-N-(pentan-3-yl)butanediamide
• Synonyms: 3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN

Database IDs

• PubChem SID: 160969511; 99444945
• PubChem CID: 5289290

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.053759
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6043508
• LogD (pH = 7.4): 1.6043568
• Log P: 1.6043568
• Molar Refractivity: 68.4927 cm^3
• Polarizability: 27.091818 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.1
• LOG S: -3.01
• Solubility (Water): 2.36e-01 g/l

DETAILS

DrugBank - DB08474

Drug information: experimental