[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate

C18H15F3N2O4 — CID 7571839

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H15F3N2O4/c1-10(22-17(25)11-5-3-2-4-6-11)18(26)27-9-14(24)23-13-8-7-12(19)15(20)16(13)21/h2-8,10H,9H2,1H3,(H,22,25)(H,23,24)/t10-/m0/s1
InChIKeyUZSMWKKZGDACQP-JTQLQIEISA-N
MW380.32 g/mol
LogP2.40
Rot. Bonds6

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate (PubChem CID 7571839) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate
PubChem CID7571839
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H15F3N2O4/c1-10(22-17(25)11-5-3-2-4-6-11)18(26)27-9-14(24)23-13-8-7-12(19)15(20)16(13)21/h2-8,10H,9H2,1H3,(H,22,25)(H,23,24)/t10-/m0/s1
InChIKeyUZSMWKKZGDACQP-JTQLQIEISA-N
XLogP2.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-carbamoylanilino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563374
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]propanoate
CID 4260264
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2594012
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882131
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
[2-(4-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563182
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 2448157
propyl 2-benzamidopropanoate
CID 71628004
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 8753112
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570685
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885510

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate (CID 7571839) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate is C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate?
The InChIKey is UZSMWKKZGDACQP-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-10(22-17(25)11-5-3-2-4-6-11)18(26)27-9-14(24)23-13-8-7-12(19)15(20)16(13)21/h2-8,10H,9H2,1H3,(H,22,25)(H,23,24)/t10-/m0/s1.
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate has a molecular weight of 380.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 7571839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).