[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

C21H23FN2O6S — CID 30800283

IUPAC[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCN(CCCC(=O)OCC(=O)NC(=O)Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O6S/c1-24(31(28,29)18-11-9-17(22)10-12-18)13-5-8-21(27)30-15-20(26)23-19(25)14-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,23,25,26)
InChIKeyDDMWUPUTFOBTRE-UHFFFAOYSA-N
MW450.49 g/mol
LogP1.66
Rot. Bonds10

About [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 30800283) has the molecular formula C21H23FN2O6S and a molecular weight of 450.49 g/mol. Its IUPAC name is [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID30800283
Molecular FormulaC21H23FN2O6S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCN(CCCC(=O)OCC(=O)NC(=O)Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O6S/c1-24(31(28,29)18-11-9-17(22)10-12-18)13-5-8-21(27)30-15-20(26)23-19(25)14-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,23,25,26)
InChIKeyDDMWUPUTFOBTRE-UHFFFAOYSA-N
XLogP1.66
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate with MolForge

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800459
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(6-phenylmethoxy-3-pyridinyl)butanamide
CID 55878929
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-phenylbutanamide
CID 39753065
N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 16561464
[2-[methyl(1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 99799868
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800255
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(2-methylphenoxy)propanoate
CID 46789070
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848821
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991484
N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride
CID 119405561
N-ethyl-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-phenylbutanamide
CID 55363261
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-methoxyacetate
CID 2416190

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 30800283) is [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is CN(CCCC(=O)OCC(=O)NC(=O)Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is DDMWUPUTFOBTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O6S/c1-24(31(28,29)18-11-9-17(22)10-12-18)13-5-8-21(27)30-15-20(26)23-19(25)14-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,23,25,26).
What are the key properties of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 450.49 g/mol, XLogP of 1.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 30800283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).