4-(3-carboxypropylcarbamoyl)benzoic acid

C12H13NO5 — CID 119112063

IUPAC4-(3-carboxypropylcarbamoyl)benzoic acid
SMILESO=C(O)CCCNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO5/c14-10(15)2-1-7-13-11(16)8-3-5-9(6-4-8)12(17)18/h3-6H,1-2,7H2,(H,13,16)(H,14,15)(H,17,18)
InChIKeyOLIRBYZYICKRKE-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.98
Rot. Bonds6

About 4-(3-carboxypropylcarbamoyl)benzoic acid

4-(3-carboxypropylcarbamoyl)benzoic acid (PubChem CID 119112063) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-(3-carboxypropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-(3-carboxypropylcarbamoyl)benzoic acid
PubChem CID119112063
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-(3-carboxypropylcarbamoyl)benzoic acid
SMILESO=C(O)CCCNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO5/c14-10(15)2-1-7-13-11(16)8-3-5-9(6-4-8)12(17)18/h3-6H,1-2,7H2,(H,13,16)(H,14,15)(H,17,18)
InChIKeyOLIRBYZYICKRKE-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid
CID 119352901
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 43239271
4-[(4-hexanoylbenzoyl)amino]butanoic acid
CID 174552698
CID 131885807
CID 131885807
5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
CID 107728107
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
4-[(3-amino-3-oxopropyl)carbamoyl]benzoic acid
CID 43553914

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropylcarbamoyl)benzoic acid?
The IUPAC name of 4-(3-carboxypropylcarbamoyl)benzoic acid (CID 119112063) is 4-(3-carboxypropylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-(3-carboxypropylcarbamoyl)benzoic acid?
The canonical SMILES for 4-(3-carboxypropylcarbamoyl)benzoic acid is O=C(O)CCCNC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-carboxypropylcarbamoyl)benzoic acid?
The InChIKey is OLIRBYZYICKRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-10(15)2-1-7-13-11(16)8-3-5-9(6-4-8)12(17)18/h3-6H,1-2,7H2,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 4-(3-carboxypropylcarbamoyl)benzoic acid?
4-(3-carboxypropylcarbamoyl)benzoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropylcarbamoyl)benzoic acid is sourced from PubChem (CID 119112063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).