[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate

C21H22FN3O5 — CID 7132999

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCC(=O)NCC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H22FN3O5/c1-14(26)24-18(15-5-3-2-4-6-15)11-21(29)30-13-20(28)23-12-19(27)25-17-9-7-16(22)8-10-17/h2-10,18H,11-13H2,1H3,(H,23,28)(H,24,26)(H,25,27)/t18-/m1/s1
InChIKeyICKGANKZWHZOTN-GOSISDBHSA-N
MW415.42 g/mol
LogP1.69
Rot. Bonds9

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate (PubChem CID 7132999) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
PubChem CID7132999
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCC(=O)NCC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H22FN3O5/c1-14(26)24-18(15-5-3-2-4-6-15)11-21(29)30-13-20(28)23-12-19(27)25-17-9-7-16(22)8-10-17/h2-10,18H,11-13H2,1H3,(H,23,28)(H,24,26)(H,25,27)/t18-/m1/s1
InChIKeyICKGANKZWHZOTN-GOSISDBHSA-N
XLogP1.69
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate with MolForge

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Related Compounds

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266159
[2-oxo-2-(4-phenylanilino)ethyl] 3-acetamido-3-phenylpropanoate
CID 5180670
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 2120872
[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132855
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132913
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 8578945
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773154
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
[2-(naphthalen-2-ylamino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132916
(3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide
CID 40862928
(3R)-3-acetamido-N-(4-methylphenyl)-3-phenylpropanamide
CID 2664823
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132821

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate (CID 7132999) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@H](CC(=O)OCC(=O)NCC(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate?
The InChIKey is ICKGANKZWHZOTN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-14(26)24-18(15-5-3-2-4-6-15)11-21(29)30-13-20(28)23-12-19(27)25-17-9-7-16(22)8-10-17/h2-10,18H,11-13H2,1H3,(H,23,28)(H,24,26)(H,25,27)/t18-/m1/s1.
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate has a molecular weight of 415.42 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 7132999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).