(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-[(N-hydroxyformamido)methyl]hexanamide

• ChemBase ID: 3960
• Molecular Formular: C16H31N3O4
• Molecular Mass: 329.43504
• Monoisotopic Mass: 329.23145649
• SMILES: C([C@H](C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)CCCC)N(C=O)O
• Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N(C)C)CN(C=O)O
• InChI: InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
• InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-[(N-hydroxyformamido)methyl]hexanamide
• IUPAC Traditional name: (2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-[(N-hydroxyformamido)methyl]hexanamide
• Synonyms: Bb-3497

Database IDs

• CAS Number: 235784-88-0
• PubChem SID: 160967395; 46504617
• PubChem CID: 159596

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.394758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.102031
• LogD (pH = 7.4): 1.0608951
• Log P: 1.1025822
• Molar Refractivity: 88.1049 cm^3
• Polarizability: 34.493385 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.39
• LOG S: -2.34
• Solubility (Water): 1.50e+00 g/l

DETAILS

DrugBank - DB04368

Drug information: experimental