4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid

C22H24N2O6 — CID 23343036

IUPAC4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid
SMILESCCCCN(C(=O)CC)c1ccc(C(=O)O)c(NC(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H24N2O6/c1-3-5-12-24(19(25)4-2)16-10-11-17(22(29)30)18(13-16)23-20(26)14-6-8-15(9-7-14)21(27)28/h6-11,13H,3-5,12H2,1-2H3,(H,23,26)(H,27,28)(H,29,30)
InChIKeyQFZAWDJPVHNQHC-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.88
Rot. Bonds9

About 4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid

4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid (PubChem CID 23343036) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid
PubChem CID23343036
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid
SMILESCCCCN(C(=O)CC)c1ccc(C(=O)O)c(NC(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H24N2O6/c1-3-5-12-24(19(25)4-2)16-10-11-17(22(29)30)18(13-16)23-20(26)14-6-8-15(9-7-14)21(27)28/h6-11,13H,3-5,12H2,1-2H3,(H,23,26)(H,27,28)(H,29,30)
InChIKeyQFZAWDJPVHNQHC-UHFFFAOYSA-N
XLogP3.88
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[butyl-(4-methylbenzoyl)amino]benzoic acid
CID 20787968
2-[[4-[ethyl(propyl)amino]benzoyl]amino]benzoic acid
CID 126837218
N-(3,4-dihydroxyphenyl)-N-pentylpropanamide
CID 54195244
2,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 161042789
4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid
CID 13020073
N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide
CID 54000913
N-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 54572400
4-[butyl(naphthalen-1-ylcarbamoyl)amino]benzoic acid
CID 20787975
4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 804402
2-[butyl(methyl)amino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53093980
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid
CID 50782828

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid?
The IUPAC name of 4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid (CID 23343036) is 4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid is CCCCN(C(=O)CC)c1ccc(C(=O)O)c(NC(=O)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid?
The InChIKey is QFZAWDJPVHNQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-3-5-12-24(19(25)4-2)16-10-11-17(22(29)30)18(13-16)23-20(26)14-6-8-15(9-7-14)21(27)28/h6-11,13H,3-5,12H2,1-2H3,(H,23,26)(H,27,28)(H,29,30).
What are the key properties of 4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid?
4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid has a molecular weight of 412.44 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(propanoyl)amino]-2-[(4-carboxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 23343036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).