4-(4-carboxybutanoylamino)-3-methylbenzoic acid

C13H15NO5 — CID 2223782

IUPAC4-(4-carboxybutanoylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)CCCC(=O)O
InChIInChI=1S/C13H15NO5/c1-8-7-9(13(18)19)5-6-10(8)14-11(15)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyHXYAOKQYKHLGLQ-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.89
Rot. Bonds6

About 4-(4-carboxybutanoylamino)-3-methylbenzoic acid

4-(4-carboxybutanoylamino)-3-methylbenzoic acid (PubChem CID 2223782) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-(4-carboxybutanoylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-carboxybutanoylamino)-3-methylbenzoic acid
PubChem CID2223782
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-(4-carboxybutanoylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)CCCC(=O)O
InChIInChI=1S/C13H15NO5/c1-8-7-9(13(18)19)5-6-10(8)14-11(15)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyHXYAOKQYKHLGLQ-UHFFFAOYSA-N
XLogP1.89
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
5-(4-hydroxy-2-methylanilino)-5-oxopentanoic acid
CID 27407074
5-(4-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 17283084
5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
CID 115163822
3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid
CID 17341392
4-[2-methyl-4-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 54868212
4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
CID 113427708
5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
CID 60933969
5-[2-methyl-5-(methylcarbamoyl)anilino]-5-oxopentanoic acid
CID 60941385
4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbenzoic acid
CID 60851394
6-(2-methyl-4-propan-2-yloxyanilino)-6-oxohexanoic acid
CID 60933731
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxybutanoylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(4-carboxybutanoylamino)-3-methylbenzoic acid (CID 2223782) is 4-(4-carboxybutanoylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(4-carboxybutanoylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(4-carboxybutanoylamino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)CCCC(=O)O.
What is the InChIKey of 4-(4-carboxybutanoylamino)-3-methylbenzoic acid?
The InChIKey is HXYAOKQYKHLGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8-7-9(13(18)19)5-6-10(8)14-11(15)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 4-(4-carboxybutanoylamino)-3-methylbenzoic acid?
4-(4-carboxybutanoylamino)-3-methylbenzoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxybutanoylamino)-3-methylbenzoic acid is sourced from PubChem (CID 2223782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).