[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C18H17F3N2O5 — CID 2448157

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H17F3N2O5/c1-9(2)16(23-17(25)12-4-3-7-27-12)18(26)28-8-13(24)22-11-6-5-10(19)14(20)15(11)21/h3-7,9,16H,8H2,1-2H3,(H,22,24)(H,23,25)/t16-/m0/s1
InChIKeyJYTYKJDLBAPSKF-INIZCTEOSA-N
MW398.34 g/mol
LogP2.63
Rot. Bonds7

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 2448157) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID2448157
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H17F3N2O5/c1-9(2)16(23-17(25)12-4-3-7-27-12)18(26)28-8-13(24)22-11-6-5-10(19)14(20)15(11)21/h3-7,9,16H,8H2,1-2H3,(H,22,24)(H,23,25)/t16-/m0/s1
InChIKeyJYTYKJDLBAPSKF-INIZCTEOSA-N
XLogP2.63
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575818
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575614
(2-anilino-2-oxoethyl) (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565951
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55306477
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565992
[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575621
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575628
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566168
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 2470214
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8576003
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575597
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566578

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 2448157) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is JYTYKJDLBAPSKF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-9(2)16(23-17(25)12-4-3-7-27-12)18(26)28-8-13(24)22-11-6-5-10(19)14(20)15(11)21/h3-7,9,16H,8H2,1-2H3,(H,22,24)(H,23,25)/t16-/m0/s1.
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 398.34 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 2448157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).