2-(4-carboxybutanoylamino)benzoic acid

C12H13NO5 — CID 657775

IUPAC2-(4-carboxybutanoylamino)benzoic acid
SMILESO=C(O)CCCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H13NO5/c14-10(6-3-7-11(15)16)13-9-5-2-1-4-8(9)12(17)18/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyKDYBAVAICHZOBX-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.58
Rot. Bonds6

About 2-(4-carboxybutanoylamino)benzoic acid

2-(4-carboxybutanoylamino)benzoic acid (PubChem CID 657775) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-(4-carboxybutanoylamino)benzoic acid.

Molecular Properties

Compound Name2-(4-carboxybutanoylamino)benzoic acid
PubChem CID657775
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-(4-carboxybutanoylamino)benzoic acid
SMILESO=C(O)CCCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H13NO5/c14-10(6-3-7-11(15)16)13-9-5-2-1-4-8(9)12(17)18/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyKDYBAVAICHZOBX-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxybutanoylamino)benzoic acid?
The IUPAC name of 2-(4-carboxybutanoylamino)benzoic acid (CID 657775) is 2-(4-carboxybutanoylamino)benzoic acid.
What is the SMILES notation for 2-(4-carboxybutanoylamino)benzoic acid?
The canonical SMILES for 2-(4-carboxybutanoylamino)benzoic acid is O=C(O)CCCC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(4-carboxybutanoylamino)benzoic acid?
The InChIKey is KDYBAVAICHZOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-10(6-3-7-11(15)16)13-9-5-2-1-4-8(9)12(17)18/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(4-carboxybutanoylamino)benzoic acid?
2-(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 2-(4-carboxybutanoylamino)benzoic acid is sourced from PubChem (CID 657775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).