(2S)-2-[(N-hydroxyformamido)methyl]hexanoic acid

• ChemBase ID: 2353
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: CCCC[C@@H](CN(O)C=O)C(=O)O
• Canonical SMILES: CCCC[C@H](C(=O)O)CN(C=O)O
• InChI: InChI=1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m0/s1
• InChIKey: NOSUUIPGNMAALM-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(N-hydroxyformamido)methyl]hexanoic acid
• IUPAC Traditional name: (2S)-2-[(N-hydroxyformamido)methyl]hexanoic acid
• Synonyms: (2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid

Database IDs

• PubChem SID: 160965804; 46504579
• PubChem CID: 22096207

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3951054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40331873
• LogD (pH = 7.4): -2.1925812
• Log P: 0.7331956
• Molar Refractivity: 45.7982 cm^3
• Polarizability: 17.929016 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.38
• LOG S: -1.06
• Solubility (Water): 1.64e+01 g/l

DETAILS

DrugBank - DB02625

Drug information: experimental