ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate

C20H28N2O4 — CID 42705989

IUPACethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(NC(=O)C2CCC2)C(C)CC)cc1
InChIInChI=1S/C20H28N2O4/c1-4-13(3)17(22-18(23)14-7-6-8-14)19(24)21-16-11-9-15(10-12-16)20(25)26-5-2/h9-14,17H,4-8H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyZWMIABFNZDRIRZ-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.13
Rot. Bonds8

About ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate

ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate (PubChem CID 42705989) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate
PubChem CID42705989
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(NC(=O)C2CCC2)C(C)CC)cc1
InChIInChI=1S/C20H28N2O4/c1-4-13(3)17(22-18(23)14-7-6-8-14)19(24)21-16-11-9-15(10-12-16)20(25)26-5-2/h9-14,17H,4-8H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyZWMIABFNZDRIRZ-UHFFFAOYSA-N
XLogP3.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate
CID 42707295
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate
CID 45076855
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate
CID 42707289
ethyl 4-(2-piperidin-1-ylpropanoylamino)benzoate chloride
CID 53428809
4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzamide
CID 24640883
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351
ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008394
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate
CID 42027952
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate (CID 42705989) is ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(NC(=O)C2CCC2)C(C)CC)cc1.
What is the InChIKey of ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate?
The InChIKey is ZWMIABFNZDRIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-4-13(3)17(22-18(23)14-7-6-8-14)19(24)21-16-11-9-15(10-12-16)20(25)26-5-2/h9-14,17H,4-8H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate?
ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate has a molecular weight of 360.45 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate is sourced from PubChem (CID 42705989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).