ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate

C19H19FN2O4 — CID 30405268

IUPACethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FN2O4/c1-3-26-19(25)14-6-10-16(11-7-14)22-18(24)17(23)21-12(2)13-4-8-15(20)9-5-13/h4-12H,3H2,1-2H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyWZENGECCCBPIFP-LBPRGKRZSA-N
MW358.37 g/mol
LogP2.82
Rot. Bonds5

About ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate (PubChem CID 30405268) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate
PubChem CID30405268
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Nameethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FN2O4/c1-3-26-19(25)14-6-10-16(11-7-14)22-18(24)17(23)21-12(2)13-4-8-15(20)9-5-13/h4-12H,3H2,1-2H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyWZENGECCCBPIFP-LBPRGKRZSA-N
XLogP2.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]oxybenzoate
CID 7471646
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 4805935
ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
N-[1-(4-fluorophenyl)ethyl]-4-(propanoylamino)benzamide
CID 175162344
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)oxamide
CID 108510021
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate
CID 2244064
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 46792999
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647
N-[3-(ethoxymethyl)phenyl]-N'-[(1S)-1-(4-fluorophenyl)ethyl]oxamide
CID 95275450

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate (CID 30405268) is ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate?
The InChIKey is WZENGECCCBPIFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-3-26-19(25)14-6-10-16(11-7-14)22-18(24)17(23)21-12(2)13-4-8-15(20)9-5-13/h4-12H,3H2,1-2H3,(H,21,23)(H,22,24)/t12-/m0/s1.
What are the key properties of ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate has a molecular weight of 358.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 30405268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).