[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate

C17H22F2N2O4 — CID 46816277

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
SMILESCCC(CC)NC(=O)COC(=O)CCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2N2O4/c1-3-12(4-2)21-15(22)10-25-16(23)7-8-20-17(24)13-6-5-11(18)9-14(13)19/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyPBHMKGNRHNCDFJ-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.93
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate (PubChem CID 46816277) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
PubChem CID46816277
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
SMILESCCC(CC)NC(=O)COC(=O)CCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2N2O4/c1-3-12(4-2)21-15(22)10-25-16(23)7-8-20-17(24)13-6-5-11(18)9-14(13)19/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyPBHMKGNRHNCDFJ-UHFFFAOYSA-N
XLogP1.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827573
[2-(4-tert-butylanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30315978
[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
[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-[3-[1-(4-chlorophenyl)propylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51317758
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 46816347
2,4-difluoro-N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]benzamide
CID 43039090
2,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 93032270
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2,4-difluorobenzoyl)amino]butanoate
CID 30319864
N-[3-[2-(diethylamino)propylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 46447028

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate (CID 46816277) is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate is CCC(CC)NC(=O)COC(=O)CCNC(=O)c1ccc(F)cc1F.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate?
The InChIKey is PBHMKGNRHNCDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-3-12(4-2)21-15(22)10-25-16(23)7-8-20-17(24)13-6-5-11(18)9-14(13)19/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate has a molecular weight of 356.37 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 46816277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).