3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid

C18H17N3O6 — CID 176846972

IUPAC3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid
SMILESO=NC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H17N3O6/c22-16(19-26)11-21(10-13-4-2-6-15(8-13)18(24)25)9-12-3-1-5-14(7-12)17(23)20-27/h1-8,26H,9-11H2,(H,19,22)(H,24,25)
InChIKeyQTOHLNDMBVQYIR-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.80
Rot. Bonds8

About 3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid

3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid (PubChem CID 176846972) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid
PubChem CID176846972
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid
SMILESO=NC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H17N3O6/c22-16(19-26)11-21(10-13-4-2-6-15(8-13)18(24)25)9-12-3-1-5-14(7-12)17(23)20-27/h1-8,26H,9-11H2,(H,19,22)(H,24,25)
InChIKeyQTOHLNDMBVQYIR-UHFFFAOYSA-N
XLogP1.80
TPSA136.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
CID 158019446
methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
CID 145386535
methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
CID 145386534
3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid
CID 122029217
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
CID 107870320
3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid
CID 10333181
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 54940692
2-[bis[(4-fluoro-3-hydroxyphenyl)methyl]amino]-N-hydroxyacetamide;3-[[(3-ethoxycarbonylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;3-[[(4-hydroxy-3-oxobutyl)-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 159938813
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[ethyl(2-methoxyethyl)amino]methyl]benzoic acid
CID 55136245

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid (CID 176846972) is 3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid is O=NC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid?
The InChIKey is QTOHLNDMBVQYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c22-16(19-26)11-21(10-13-4-2-6-15(8-13)18(24)25)9-12-3-1-5-14(7-12)17(23)20-27/h1-8,26H,9-11H2,(H,19,22)(H,24,25).
What are the key properties of 3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid?
3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid has a molecular weight of 371.35 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176846972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).