3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid

C17H22N2O4 — CID 75429242

IUPAC3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid
SMILESO=C(CCC1CCCC1)NCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H22N2O4/c20-15(9-8-12-4-1-2-5-12)18-11-16(21)19-14-7-3-6-13(10-14)17(22)23/h3,6-7,10,12H,1-2,4-5,8-9,11H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyPDLCPKFAYRHNRV-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.41
Rot. Bonds7

About 3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid

3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid (PubChem CID 75429242) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid
PubChem CID75429242
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid
SMILESO=C(CCC1CCCC1)NCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H22N2O4/c20-15(9-8-12-4-1-2-5-12)18-11-16(21)19-14-7-3-6-13(10-14)17(22)23/h3,6-7,10,12H,1-2,4-5,8-9,11H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyPDLCPKFAYRHNRV-UHFFFAOYSA-N
XLogP2.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872
ethyl 3-(3-cyclopentylpropanoylamino)benzoate
CID 837279
3-[2-(3-cyclopentylpropanoylamino)ethyl]benzoic acid
CID 63793330
3-cyclohexyl-N-[3-(propanoylamino)phenyl]propanamide
CID 46568170
N-(3-chlorophenyl)-3-cyclohexylpropanamide
CID 803651
1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243584
N-cyclopropyl-3-[[2-[(2-phenylacetyl)amino]acetyl]amino]benzamide
CID 26110998
3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
CID 120538120
N-(3-bromophenyl)-2-(2-cyclohexylethylamino)acetamide
CID 60920962
3-cyclohexyl-N-(3-sulfamoylphenyl)propanamide
CID 4588833
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 9197048
3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 26165007

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid (CID 75429242) is 3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid is O=C(CCC1CCCC1)NCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid?
The InChIKey is PDLCPKFAYRHNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-15(9-8-12-4-1-2-5-12)18-11-16(21)19-14-7-3-6-13(10-14)17(22)23/h3,6-7,10,12H,1-2,4-5,8-9,11H2,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid?
3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 75429242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).