3-(3-carboxypropanoylamino)benzoic acid

C11H11NO5 — CID 757562

IUPAC3-(3-carboxypropanoylamino)benzoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H11NO5/c13-9(4-5-10(14)15)12-8-3-1-2-7(6-8)11(16)17/h1-3,6H,4-5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyIKRKGFIXYILHIJ-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.19
Rot. Bonds5

About 3-(3-carboxypropanoylamino)benzoic acid

3-(3-carboxypropanoylamino)benzoic acid (PubChem CID 757562) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-(3-carboxypropanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(3-carboxypropanoylamino)benzoic acid
PubChem CID757562
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name3-(3-carboxypropanoylamino)benzoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H11NO5/c13-9(4-5-10(14)15)12-8-3-1-2-7(6-8)11(16)17/h1-3,6H,4-5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyIKRKGFIXYILHIJ-UHFFFAOYSA-N
XLogP1.19
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxypropanoylamino)benzoic acid?
The IUPAC name of 3-(3-carboxypropanoylamino)benzoic acid (CID 757562) is 3-(3-carboxypropanoylamino)benzoic acid.
What is the SMILES notation for 3-(3-carboxypropanoylamino)benzoic acid?
The canonical SMILES for 3-(3-carboxypropanoylamino)benzoic acid is O=C(O)CCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-carboxypropanoylamino)benzoic acid?
The InChIKey is IKRKGFIXYILHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c13-9(4-5-10(14)15)12-8-3-1-2-7(6-8)11(16)17/h1-3,6H,4-5H2,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 3-(3-carboxypropanoylamino)benzoic acid?
3-(3-carboxypropanoylamino)benzoic acid has a molecular weight of 237.21 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxypropanoylamino)benzoic acid is sourced from PubChem (CID 757562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).