[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate

C19H17FN2O6 — CID 126006555

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate
SMILESNC(=O)C[C@H](NC(=O)Oc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O6/c20-13-8-6-12(7-9-13)16(23)11-27-18(25)15(10-17(21)24)22-19(26)28-14-4-2-1-3-5-14/h1-9,15H,10-11H2,(H2,21,24)(H,22,26)/t15-/m0/s1
InChIKeyURILHWQLLQRSDF-HNNXBMFYSA-N
MW388.35 g/mol
LogP1.58
Rot. Bonds8

About [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate

[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate (PubChem CID 126006555) has the molecular formula C19H17FN2O6 and a molecular weight of 388.35 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate
PubChem CID126006555
Molecular FormulaC19H17FN2O6
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate
SMILESNC(=O)C[C@H](NC(=O)Oc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O6/c20-13-8-6-12(7-9-13)16(23)11-27-18(25)15(10-17(21)24)22-19(26)28-14-4-2-1-3-5-14/h1-9,15H,10-11H2,(H2,21,24)(H,22,26)/t15-/m0/s1
InChIKeyURILHWQLLQRSDF-HNNXBMFYSA-N
XLogP1.58
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate with MolForge

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 126007466
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 126009742
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 3904587
[2-(4-fluorophenyl)-2-oxoethyl] 2-acetamido-3-phenylpropanoate
CID 2913195
phenyl N-(4-amino-4-oxobutan-2-yl)carbamate
CID 115674676
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570423
phenyl N-[(2S)-4-amino-1,4-dioxo-1-(4-phenylanilino)butan-2-yl]carbamate
CID 126007670
phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 41329856
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate
CID 126010097
phenyl N-(1-amino-1-sulfanylidenebutan-2-yl)carbamate
CID 61124407
5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
[2-(4-fluorophenyl)-2-oxoethyl] N-methylcarbamate
CID 144688613

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate (CID 126006555) is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate is NC(=O)C[C@H](NC(=O)Oc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate?
The InChIKey is URILHWQLLQRSDF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17FN2O6/c20-13-8-6-12(7-9-13)16(23)11-27-18(25)15(10-17(21)24)22-19(26)28-14-4-2-1-3-5-14/h1-9,15H,10-11H2,(H2,21,24)(H,22,26)/t15-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate?
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate has a molecular weight of 388.35 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate is sourced from PubChem (CID 126006555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).