3-(3-pyrrol-1-ylbutanoylamino)benzoic acid

C15H16N2O3 — CID 75482450

IUPAC3-(3-pyrrol-1-ylbutanoylamino)benzoic acid
SMILESCC(CC(=O)Nc1cccc(C(=O)O)c1)n1cccc1
InChIInChI=1S/C15H16N2O3/c1-11(17-7-2-3-8-17)9-14(18)16-13-6-4-5-12(10-13)15(19)20/h2-8,10-11H,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyITZUMIHAFXQHFT-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.78
Rot. Bonds5

About 3-(3-pyrrol-1-ylbutanoylamino)benzoic acid

3-(3-pyrrol-1-ylbutanoylamino)benzoic acid (PubChem CID 75482450) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(3-pyrrol-1-ylbutanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(3-pyrrol-1-ylbutanoylamino)benzoic acid
PubChem CID75482450
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-(3-pyrrol-1-ylbutanoylamino)benzoic acid
SMILESCC(CC(=O)Nc1cccc(C(=O)O)c1)n1cccc1
InChIInChI=1S/C15H16N2O3/c1-11(17-7-2-3-8-17)9-14(18)16-13-6-4-5-12(10-13)15(19)20/h2-8,10-11H,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyITZUMIHAFXQHFT-UHFFFAOYSA-N
XLogP2.78
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyrrol-1-ylbutanamide
CID 56826279
3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
CID 81087394
3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid
CID 2232856
3-(4-carboxyoctanoylamino)benzoic acid
CID 5221641
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 28778973
(3S)-N-(3-acetylphenyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92709311
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
N-(3-acetylphenyl)-3,4,4-trimethylpentanamide
CID 55260812
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
2-chloro-N,N-dimethyl-4-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzamide
CID 97214312

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrrol-1-ylbutanoylamino)benzoic acid?
The IUPAC name of 3-(3-pyrrol-1-ylbutanoylamino)benzoic acid (CID 75482450) is 3-(3-pyrrol-1-ylbutanoylamino)benzoic acid.
What is the SMILES notation for 3-(3-pyrrol-1-ylbutanoylamino)benzoic acid?
The canonical SMILES for 3-(3-pyrrol-1-ylbutanoylamino)benzoic acid is CC(CC(=O)Nc1cccc(C(=O)O)c1)n1cccc1.
What is the InChIKey of 3-(3-pyrrol-1-ylbutanoylamino)benzoic acid?
The InChIKey is ITZUMIHAFXQHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11(17-7-2-3-8-17)9-14(18)16-13-6-4-5-12(10-13)15(19)20/h2-8,10-11H,9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-(3-pyrrol-1-ylbutanoylamino)benzoic acid?
3-(3-pyrrol-1-ylbutanoylamino)benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrol-1-ylbutanoylamino)benzoic acid is sourced from PubChem (CID 75482450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).