3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid

C17H22N2O4 — CID 91646228

IUPAC3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCC(=O)NC1CCCC1
InChIInChI=1S/C17H22N2O4/c1-11-6-7-12(17(22)23)10-14(11)19-16(21)9-8-15(20)18-13-4-2-3-5-13/h6-7,10,13H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyJAFHNAUYXUIZFV-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.47
Rot. Bonds6

About 3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid

3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid (PubChem CID 91646228) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
PubChem CID91646228
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCC(=O)NC1CCCC1
InChIInChI=1S/C17H22N2O4/c1-11-6-7-12(17(22)23)10-14(11)19-16(21)9-8-15(20)18-13-4-2-3-5-13/h6-7,10,13H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyJAFHNAUYXUIZFV-UHFFFAOYSA-N
XLogP2.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
CID 60867475
N-cyclopropyl-4-methyl-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzamide
CID 55963383
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
3-[(2-chloroacetyl)amino]-N-cyclopropyl-4-methylbenzamide
CID 11265619
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid
CID 119219419
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
3-[(2-hydroxycyclohexyl)carbamoylamino]-4-methylbenzoic acid
CID 62360558
4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61198764
4-(4-aminobutanoylamino)-N-cyclopentyl-3-methylbenzamide;hydrochloride
CID 119305977
4-(4-aminobutanoylamino)-N-cyclohexyl-3-methylbenzamide
CID 119283103

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid (CID 91646228) is 3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CCC(=O)NC1CCCC1.
What is the InChIKey of 3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid?
The InChIKey is JAFHNAUYXUIZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-6-7-12(17(22)23)10-14(11)19-16(21)9-8-15(20)18-13-4-2-3-5-13/h6-7,10,13H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid?
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 91646228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).