4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid

C20H28N2O4 — CID 119168621

IUPAC4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid
SMILESCC(NC(=O)CC1CCCCC1)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H28N2O4/c1-14(22-18(23)13-16-5-3-2-4-6-16)19(24)21-12-11-15-7-9-17(10-8-15)20(25)26/h7-10,14,16H,2-6,11-13H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyHCRUZXVVWBBCRZ-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.52
Rot. Bonds8

About 4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid

4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid (PubChem CID 119168621) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid
PubChem CID119168621
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid
SMILESCC(NC(=O)CC1CCCCC1)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H28N2O4/c1-14(22-18(23)13-16-5-3-2-4-6-16)19(24)21-12-11-15-7-9-17(10-8-15)20(25)26/h7-10,14,16H,2-6,11-13H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyHCRUZXVVWBBCRZ-UHFFFAOYSA-N
XLogP2.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid with MolForge

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Related Compounds

3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid
CID 119219531
(2S)-2-[(2-cyclohexylacetyl)amino]-N-[(2-hydroxyphenyl)methyl]propanamide
CID 95305329
4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid
CID 120512953
N-(3-aminobutyl)-2-[(2-cyclohexylacetyl)amino]propanamide
CID 119499014
3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196283
2-[(2-cyclohexylacetyl)amino]-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 60615120
6-[2-[(2-cyclohexylacetyl)amino]propanoylamino]hexanoic acid
CID 119219690
2-[(2-cyclohexylacetyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 51103870
4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 62837304
N-[2-(4-chlorophenyl)ethyl]-2-cyclohexylacetamide
CID 112789122
(2S)-2-[(2-cyclohexylacetyl)amino]propanoic acid
CID 51604978
2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid
CID 119201694

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid (CID 119168621) is 4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid is CC(NC(=O)CC1CCCCC1)C(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid?
The InChIKey is HCRUZXVVWBBCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14(22-18(23)13-16-5-3-2-4-6-16)19(24)21-12-11-15-7-9-17(10-8-15)20(25)26/h7-10,14,16H,2-6,11-13H2,1H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid?
4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 119168621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).