4-(3-carboxylatopropanoylamino)benzoate

C11H9NO5-2 — CID 4170871

IUPAC4-(3-carboxylatopropanoylamino)benzoate
SMILESO=C([O-])CCC(=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)/p-2
InChIKeyIOKXKKSBNJCKOY-UHFFFAOYSA-L
MW235.19 g/mol
LogP-1.48
Rot. Bonds5

About 4-(3-carboxylatopropanoylamino)benzoate

4-(3-carboxylatopropanoylamino)benzoate (PubChem CID 4170871) has the molecular formula C11H9NO5-2 and a molecular weight of 235.19 g/mol. Its IUPAC name is 4-(3-carboxylatopropanoylamino)benzoate.

Molecular Properties

Compound Name4-(3-carboxylatopropanoylamino)benzoate
PubChem CID4170871
Molecular FormulaC11H9NO5-2
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name4-(3-carboxylatopropanoylamino)benzoate
SMILESO=C([O-])CCC(=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)/p-2
InChIKeyIOKXKKSBNJCKOY-UHFFFAOYSA-L
XLogP-1.48
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-bis(3-carboxylatopropanoylamino)benzoate
CID 2200367
sodium 4-(8-fluorooctanoylamino)benzoate
CID 101304589
4-(4-carboxylatohexanoylamino)benzoate
CID 3275763
4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoate
CID 6974741
sodium 4-(5-fluoroheptanoylamino)benzoate
CID 101304571
4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 2143475
4-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate
CID 7381701
4-(3-acetylanilino)-4-oxobutanoate
CID 3285979
sodium 4-(5-fluorooctanoylamino)benzoate
CID 101304583
N,N'-bis(4-iodophenyl)butanediamide
CID 4250378
4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate
CID 7226930
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxylatopropanoylamino)benzoate?
The IUPAC name of 4-(3-carboxylatopropanoylamino)benzoate (CID 4170871) is 4-(3-carboxylatopropanoylamino)benzoate.
What is the SMILES notation for 4-(3-carboxylatopropanoylamino)benzoate?
The canonical SMILES for 4-(3-carboxylatopropanoylamino)benzoate is O=C([O-])CCC(=O)Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-(3-carboxylatopropanoylamino)benzoate?
The InChIKey is IOKXKKSBNJCKOY-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H11NO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)/p-2.
What are the key properties of 4-(3-carboxylatopropanoylamino)benzoate?
4-(3-carboxylatopropanoylamino)benzoate has a molecular weight of 235.19 g/mol, XLogP of -1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxylatopropanoylamino)benzoate is sourced from PubChem (CID 4170871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).