4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid

C18H18N2O5 — CID 23745029

IUPAC4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
SMILESCCC(OC(=O)c1cccc(N)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N2O5/c1-2-15(25-18(24)12-4-3-5-13(19)10-12)16(21)20-14-8-6-11(7-9-14)17(22)23/h3-10,15H,2,19H2,1H3,(H,20,21)(H,22,23)
InChIKeyBIQHOGXGEYLILT-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.54
Rot. Bonds6

About 4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid

4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid (PubChem CID 23745029) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
PubChem CID23745029
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
SMILESCCC(OC(=O)c1cccc(N)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N2O5/c1-2-15(25-18(24)12-4-3-5-13(19)10-12)16(21)20-14-8-6-11(7-9-14)17(22)23/h3-10,15H,2,19H2,1H3,(H,20,21)(H,22,23)
InChIKeyBIQHOGXGEYLILT-UHFFFAOYSA-N
XLogP2.54
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 3-aminobenzoate
CID 23972248
[1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate
CID 23745027
[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate
CID 23803282
[(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate
CID 41143446
[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate
CID 25035298
3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid
CID 23745016
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720865
4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid
CID 43886456
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23832000
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 3-aminobenzoate
CID 23944140
(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
CID 18122534

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid?
The IUPAC name of 4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid (CID 23745029) is 4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid?
The canonical SMILES for 4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid is CCC(OC(=O)c1cccc(N)c1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid?
The InChIKey is BIQHOGXGEYLILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-15(25-18(24)12-4-3-5-13(19)10-12)16(21)20-14-8-6-11(7-9-14)17(22)23/h3-10,15H,2,19H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid?
4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid has a molecular weight of 342.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid is sourced from PubChem (CID 23745029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).