[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate

C18H17F2NO3S — CID 8979766

IUPAC[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
SMILESC[C@H](OC(=O)[C@@H](C)Sc1ccccc1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2NO3S/c1-11(17(22)21-13-8-9-15(19)16(20)10-13)24-18(23)12(2)25-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,21,22)/t11-,12+/m0/s1
InChIKeyBTCAMBVBCPTITH-NWDGAFQWSA-N
MW365.40 g/mol
LogP4.02
Rot. Bonds6

About [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate (PubChem CID 8979766) has the molecular formula C18H17F2NO3S and a molecular weight of 365.40 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
PubChem CID8979766
Molecular FormulaC18H17F2NO3S
Molecular Weight365.40 g/mol
Exact Mass365.09
IUPAC Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
SMILESC[C@H](OC(=O)[C@@H](C)Sc1ccccc1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2NO3S/c1-11(17(22)21-13-8-9-15(19)16(20)10-13)24-18(23)12(2)25-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,21,22)/t11-,12+/m0/s1
InChIKeyBTCAMBVBCPTITH-NWDGAFQWSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3,4-difluorophenyl)-2-phenylsulfanylpropanamide
CID 970786
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 7806551
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 7806555
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 8979866
[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 27432973
(2S)-N-(3,4-difluorophenyl)-2-phenoxypropanamide
CID 670052
N-(3,4-difluorophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500478
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 7806467
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564062
(2R)-N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26373927
2-(3,4-difluorophenyl)sulfanyl-N-phenylpropanamide
CID 47114263
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959454

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate?
The IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate (CID 8979766) is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate?
The canonical SMILES for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate is C[C@H](OC(=O)[C@@H](C)Sc1ccccc1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate?
The InChIKey is BTCAMBVBCPTITH-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H17F2NO3S/c1-11(17(22)21-13-8-9-15(19)16(20)10-13)24-18(23)12(2)25-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,21,22)/t11-,12+/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate?
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate has a molecular weight of 365.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 8979766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).