4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid

C12H16N2O3 — CID 134080705

IUPAC4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid
SMILESCC(C)C(/C(N)=N/O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-7(2)10(11(13)14-17)8-3-5-9(6-4-8)12(15)16/h3-7,10,17H,1-2H3,(H2,13,14)(H,15,16)
InChIKeyDRTWMRNNFHMRKJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.87
Rot. Bonds4

About 4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid

4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid (PubChem CID 134080705) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid
PubChem CID134080705
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid
SMILESCC(C)C(/C(N)=N/O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-7(2)10(11(13)14-17)8-3-5-9(6-4-8)12(15)16/h3-7,10,17H,1-2H3,(H2,13,14)(H,15,16)
InChIKeyDRTWMRNNFHMRKJ-UHFFFAOYSA-N
XLogP1.87
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid
CID 134080758
4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid
CID 59462566
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
CID 11820369
4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid
CID 118928762
4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid
CID 87454060
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid?
The IUPAC name of 4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid (CID 134080705) is 4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid?
The canonical SMILES for 4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid is CC(C)C(/C(N)=N/O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid?
The InChIKey is DRTWMRNNFHMRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7(2)10(11(13)14-17)8-3-5-9(6-4-8)12(15)16/h3-7,10,17H,1-2H3,(H2,13,14)(H,15,16).
What are the key properties of 4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid?
4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid is sourced from PubChem (CID 134080705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).