methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate

• ChemBase ID: 5618
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: CC(=O)N(O)[C@H](CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](N(C(=O)C)O)CC(C)C
• InChI: InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1
• InChIKey: OVUHENJPIUQHLJ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate
• IUPAC Traditional name: methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate
• Synonyms: 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER

Database IDs

• PubChem SID: 99444460; 160969046
• PubChem CID: 5288636

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6793776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63410586
• LogD (pH = 7.4): 0.45448685
• Log P: 0.63695776
• Molar Refractivity: 50.1484 cm^3
• Polarizability: 19.986223 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.48
• LOG S: -1.08
• Solubility (Water): 1.70e+01 g/l

DETAILS

DrugBank - DB07989

Drug information: experimental