3-(4-carboxybutanoylamino)benzoic acid

C12H13NO5 — CID 735327

IUPAC3-(4-carboxybutanoylamino)benzoic acid
SMILESO=C(O)CCCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H13NO5/c14-10(5-2-6-11(15)16)13-9-4-1-3-8(7-9)12(17)18/h1,3-4,7H,2,5-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyNCFQGQSIOGBLOT-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.58
Rot. Bonds6

About 3-(4-carboxybutanoylamino)benzoic acid

3-(4-carboxybutanoylamino)benzoic acid (PubChem CID 735327) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(4-carboxybutanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(4-carboxybutanoylamino)benzoic acid
PubChem CID735327
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-(4-carboxybutanoylamino)benzoic acid
SMILESO=C(O)CCCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H13NO5/c14-10(5-2-6-11(15)16)13-9-4-1-3-8(7-9)12(17)18/h1,3-4,7H,2,5-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyNCFQGQSIOGBLOT-UHFFFAOYSA-N
XLogP1.58
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromopentanoylamino)benzoic acid
CID 107908251
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
5-[3-(carbamoylamino)anilino]-5-oxopentanoic acid
CID 54868224
5-[3-[(4-fluorophenyl)carbamoyl]anilino]-5-oxopentanoic acid
CID 26158966
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid
CID 175899905
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
5-oxo-5-[3-(trifluoromethoxy)anilino]pentanoic acid
CID 43420046
3-(3-benzylsulfanylpropanoylamino)benzoic acid
CID 21233262
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
3-(3-ethoxypropanoylamino)benzoic acid
CID 55023446

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxybutanoylamino)benzoic acid?
The IUPAC name of 3-(4-carboxybutanoylamino)benzoic acid (CID 735327) is 3-(4-carboxybutanoylamino)benzoic acid.
What is the SMILES notation for 3-(4-carboxybutanoylamino)benzoic acid?
The canonical SMILES for 3-(4-carboxybutanoylamino)benzoic acid is O=C(O)CCCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-carboxybutanoylamino)benzoic acid?
The InChIKey is NCFQGQSIOGBLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-10(5-2-6-11(15)16)13-9-4-1-3-8(7-9)12(17)18/h1,3-4,7H,2,5-6H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3-(4-carboxybutanoylamino)benzoic acid?
3-(4-carboxybutanoylamino)benzoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxybutanoylamino)benzoic acid is sourced from PubChem (CID 735327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).