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

C20H24N2O5 — CID 45076855

IUPACethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(NC(=O)c2ccco2)C(C)CC)cc1
InChIInChI=1S/C20H24N2O5/c1-4-13(3)17(22-18(23)16-7-6-12-27-16)19(24)21-15-10-8-14(9-11-15)20(25)26-5-2/h6-13,17H,4-5H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyDGCMOGWFGYNYBO-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.24
Rot. Bonds8

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

ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate (PubChem CID 45076855) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate
PubChem CID45076855
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Nameethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(NC(=O)c2ccco2)C(C)CC)cc1
InChIInChI=1S/C20H24N2O5/c1-4-13(3)17(22-18(23)16-7-6-12-27-16)19(24)21-15-10-8-14(9-11-15)20(25)26-5-2/h6-13,17H,4-5H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyDGCMOGWFGYNYBO-UHFFFAOYSA-N
XLogP3.24
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate
CID 42707295
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566259
ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate
CID 42705989
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]furan-2-carboxamide
CID 7611111
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566217
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 4805935
N-[(2S,3S)-3-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 9138580
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8993265
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566368
ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate
CID 42707289
N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9259995
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575628

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate (CID 45076855) is ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(NC(=O)c2ccco2)C(C)CC)cc1.
What is the InChIKey of ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate?
The InChIKey is DGCMOGWFGYNYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-4-13(3)17(22-18(23)16-7-6-12-27-16)19(24)21-15-10-8-14(9-11-15)20(25)26-5-2/h6-13,17H,4-5H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate?
ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate has a molecular weight of 372.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate is sourced from PubChem (CID 45076855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).