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

C18H16F3NO3S — CID 7806551

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H16F3NO3S/c1-10(17(23)22-14-9-8-13(19)15(20)16(14)21)25-18(24)11(2)26-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,22,23)/t10-,11+/m1/s1
InChIKeyWUWTTZGOCSIZOG-MNOVXSKESA-N
MW383.39 g/mol
LogP4.15
Rot. Bonds6

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

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806551) has the molecular formula C18H16F3NO3S and a molecular weight of 383.39 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate
PubChem CID7806551
Molecular FormulaC18H16F3NO3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H16F3NO3S/c1-10(17(23)22-14-9-8-13(19)15(20)16(14)21)25-18(24)11(2)26-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,22,23)/t10-,11+/m1/s1
InChIKeyWUWTTZGOCSIZOG-MNOVXSKESA-N
XLogP4.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 27432973
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 8979766
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 7806467
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
CID 7266001
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate
CID 7654630
(2R)-2-naphthalen-2-ylsulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 7793139
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 7806555
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821073
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 46519596
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenoxypropanoate
CID 9139857

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate (CID 7806551) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is WUWTTZGOCSIZOG-MNOVXSKESA-N. The full InChI is InChI=1S/C18H16F3NO3S/c1-10(17(23)22-14-9-8-13(19)15(20)16(14)21)25-18(24)11(2)26-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,22,23)/t10-,11+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 383.39 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).