(2S)-3-({[(9E)-9H-fluoren-9-ylidene]amino}oxy)-2-methylpropanoic acid

• ChemBase ID: 4853
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: c12ccccc1c1ccccc1/C/2=N\OC[C@H](C)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CO/N=C/1\c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
• InChIKey: ZHFDVDMCVXUGGF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-({[(9E)-9H-fluoren-9-ylidene]amino}oxy)-2-methylpropanoic acid
• IUPAC Traditional name: (2S)-3-{[(9E)-fluoren-9-ylideneamino]oxy}-2-methylpropanoic acid
• Synonyms: (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid

Database IDs

• PubChem SID: 160968285; 99443672
• PubChem CID: 46937059

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.254552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4045773
• LogD (pH = 7.4): 0.70100486
• Log P: 3.4155765
• Molar Refractivity: 79.3742 cm^3
• Polarizability: 31.660812 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.0
• LOG S: -4.29
• Solubility (Water): 1.45e-02 g/l

DETAILS

DrugBank - DB07201

Drug information: experimental