ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate

C21H23FN2O4 — CID 4805935

IUPACethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C21H23FN2O4/c1-4-28-21(27)15-7-11-17(12-8-15)23-20(26)18(13(2)3)24-19(25)14-5-9-16(22)10-6-14/h5-13,18H,4H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyBWNLLQVGCGUSJP-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.40
Rot. Bonds7

About ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate

ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate (PubChem CID 4805935) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
PubChem CID4805935
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Nameethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C21H23FN2O4/c1-4-28-21(27)15-7-11-17(12-8-15)23-20(26)18(13(2)3)24-19(25)14-5-9-16(22)10-6-14/h5-13,18H,4H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyBWNLLQVGCGUSJP-UHFFFAOYSA-N
XLogP3.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 9255043
ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 41190715
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390
N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613
4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide
CID 9256983
N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4880570
ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate
CID 30405268
3-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 40972283
N-[1-(4-amino-3,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 74292237
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate (CID 4805935) is ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate?
The InChIKey is BWNLLQVGCGUSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-4-28-21(27)15-7-11-17(12-8-15)23-20(26)18(13(2)3)24-19(25)14-5-9-16(22)10-6-14/h5-13,18H,4H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate?
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate has a molecular weight of 386.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate is sourced from PubChem (CID 4805935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).