[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate

C21H20F2N2O5 — CID 30319864

IUPAC[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccc(F)cc1F)NC(=O)Cc1ccccc1
InChIInChI=1S/C21H20F2N2O5/c22-15-8-9-16(17(23)12-15)21(29)24-10-4-7-20(28)30-13-19(27)25-18(26)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12H,4,7,10-11,13H2,(H,24,29)(H,25,26,27)
InChIKeySHWRUMTWIBFJDS-UHFFFAOYSA-N
MW418.40 g/mol
LogP1.90
Rot. Bonds9

About [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate

[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate (PubChem CID 30319864) has the molecular formula C21H20F2N2O5 and a molecular weight of 418.40 g/mol. Its IUPAC name is [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate
PubChem CID30319864
Molecular FormulaC21H20F2N2O5
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccc(F)cc1F)NC(=O)Cc1ccccc1
InChIInChI=1S/C21H20F2N2O5/c22-15-8-9-16(17(23)12-15)21(29)24-10-4-7-20(28)30-13-19(27)25-18(26)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12H,4,7,10-11,13H2,(H,24,29)(H,25,26,27)
InChIKeySHWRUMTWIBFJDS-UHFFFAOYSA-N
XLogP1.90
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(benzylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 29414441
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30316161
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 34715649
(2R)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]-3-phenylpropanoic acid
CID 119367087
2,4-difluoro-N-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]benzamide
CID 46424834
[2-(3-iodoanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30316908
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30317027
N-[4-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-4-oxobutyl]-2,4-difluorobenzamide
CID 41483998
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 46816277
[2-(4-tert-butylanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30315978
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 46816347

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate?
The IUPAC name of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate (CID 30319864) is [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate?
The canonical SMILES for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate is O=C(COC(=O)CCCNC(=O)c1ccc(F)cc1F)NC(=O)Cc1ccccc1.
What is the InChIKey of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate?
The InChIKey is SHWRUMTWIBFJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5/c22-15-8-9-16(17(23)12-15)21(29)24-10-4-7-20(28)30-13-19(27)25-18(26)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12H,4,7,10-11,13H2,(H,24,29)(H,25,26,27).
What are the key properties of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate?
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate has a molecular weight of 418.40 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate is sourced from PubChem (CID 30319864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).