(2R)-2-[(N-hydroxyformamido)methyl]-4-methylpentanoic acid

• ChemBase ID: 3339
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: CC(C[C@H](CN(C=O)O)C(=O)O)C
• Canonical SMILES: O=CN(C[C@H](C(=O)O)CC(C)C)O
• InChI: InChI=1S/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1
• InChIKey: LFMOJNDZFCHHPV-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(N-hydroxyformamido)methyl]-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-[(N-hydroxyformamido)methyl]-4-methylpentanoic acid
• Synonyms: 2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid

Database IDs

• PubChem SID: 46507232; 160966780
• PubChem CID: 5289415

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3949714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5609921
• LogD (pH = 7.4): -2.3502414
• Log P: 0.57564604
• Molar Refractivity: 45.7458 cm^3
• Polarizability: 17.929016 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.15
• LOG S: -1.09
• Solubility (Water): 1.55e+01 g/l

DETAILS

DrugBank - DB03683

Drug information: experimental