[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C19H19F3N2O5 — CID 8575818

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H19F3N2O5/c1-9(2)16(24-18(26)13-5-4-8-28-13)19(27)29-10(3)17(25)23-12-7-6-11(20)14(21)15(12)22/h4-10,16H,1-3H3,(H,23,25)(H,24,26)/t10-,16-/m0/s1
InChIKeyCETCGZBQOOXMCM-QFYYESIMSA-N
MW412.36 g/mol
LogP3.02
Rot. Bonds7

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 8575818) has the molecular formula C19H19F3N2O5 and a molecular weight of 412.36 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID8575818
Molecular FormulaC19H19F3N2O5
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H19F3N2O5/c1-9(2)16(24-18(26)13-5-4-8-28-13)19(27)29-10(3)17(25)23-12-7-6-11(20)14(21)15(12)22/h4-10,16H,1-3H3,(H,23,25)(H,24,26)/t10-,16-/m0/s1
InChIKeyCETCGZBQOOXMCM-QFYYESIMSA-N
XLogP3.02
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.02
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

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 2448157
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566259
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566217
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8738121
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575771
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 42979813
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575805
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 55422783
N-[1-(methoxyamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51279310
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575863
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8738131
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 8575818) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccco1)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is CETCGZBQOOXMCM-QFYYESIMSA-N. The full InChI is InChI=1S/C19H19F3N2O5/c1-9(2)16(24-18(26)13-5-4-8-28-13)19(27)29-10(3)17(25)23-12-7-6-11(20)14(21)15(12)22/h4-10,16H,1-3H3,(H,23,25)(H,24,26)/t10-,16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 412.36 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 8575818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).