[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate

C19H18F3NO3 — CID 7266001

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
SMILESC[C@H](OC(=O)C[C@@H](C)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H18F3NO3/c1-11(13-6-4-3-5-7-13)10-16(24)26-12(2)19(25)23-15-9-8-14(20)17(21)18(15)22/h3-9,11-12H,10H2,1-2H3,(H,23,25)/t11-,12+/m1/s1
InChIKeyOJJHPNLTKWBVDQ-NEPJUHHUSA-N
MW365.35 g/mol
LogP4.17
Rot. Bonds6

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate (PubChem CID 7266001) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
PubChem CID7266001
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
SMILESC[C@H](OC(=O)C[C@@H](C)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H18F3NO3/c1-11(13-6-4-3-5-7-13)10-16(24)26-12(2)19(25)23-15-9-8-14(20)17(21)18(15)22/h3-9,11-12H,10H2,1-2H3,(H,23,25)/t11-,12+/m1/s1
InChIKeyOJJHPNLTKWBVDQ-NEPJUHHUSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132745
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate
CID 7654630
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenoxypropanoate
CID 9139857
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-pyridin-4-ylbutanoate
CID 71846933
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265946
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 8913382
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42973453
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750329
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate (CID 7266001) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate is C[C@H](OC(=O)C[C@@H](C)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate?
The InChIKey is OJJHPNLTKWBVDQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H18F3NO3/c1-11(13-6-4-3-5-7-13)10-16(24)26-12(2)19(25)23-15-9-8-14(20)17(21)18(15)22/h3-9,11-12H,10H2,1-2H3,(H,23,25)/t11-,12+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate has a molecular weight of 365.35 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate is sourced from PubChem (CID 7266001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).