[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate

C22H25FN2O4 — CID 7773154

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@H](C(=O)OCC(=O)NCC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H25FN2O4/c1-3-15(2)21(16-7-5-4-6-8-16)22(28)29-14-20(27)24-13-19(26)25-18-11-9-17(23)10-12-18/h4-12,15,21H,3,13-14H2,1-2H3,(H,24,27)(H,25,26)/t15-,21-/m0/s1
InChIKeyXZQAIOMNDTZGQQ-BTYIYWSLSA-N
MW400.45 g/mol
LogP3.25
Rot. Bonds9

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate (PubChem CID 7773154) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
PubChem CID7773154
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@H](C(=O)OCC(=O)NCC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H25FN2O4/c1-3-15(2)21(16-7-5-4-6-8-16)22(28)29-14-20(27)24-13-19(26)25-18-11-9-17(23)10-12-18/h4-12,15,21H,3,13-14H2,1-2H3,(H,24,27)(H,25,26)/t15-,21-/m0/s1
InChIKeyXZQAIOMNDTZGQQ-BTYIYWSLSA-N
XLogP3.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate with MolForge

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Related Compounds

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 8578945
[2-(4-acetamidoanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773183
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772104
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266159
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132999
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7773176
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772394
[2-oxo-2-(phenylcarbamoylamino)ethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 8970656
[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773210
[2-(4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773214
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772639
[2-(ethoxycarbonylamino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772689

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate (CID 7773154) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate is CC[C@H](C)[C@H](C(=O)OCC(=O)NCC(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The InChIKey is XZQAIOMNDTZGQQ-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-3-15(2)21(16-7-5-4-6-8-16)22(28)29-14-20(27)24-13-19(26)25-18-11-9-17(23)10-12-18/h4-12,15,21H,3,13-14H2,1-2H3,(H,24,27)(H,25,26)/t15-,21-/m0/s1.
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate has a molecular weight of 400.45 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 7773154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).