[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate

C18H17BrFNO3S — CID 27432973

IUPAC[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](OC(=O)[C@H](C)Sc1ccccc1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H17BrFNO3S/c1-11(17(22)21-16-9-8-13(19)10-15(16)20)24-18(23)12(2)25-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,21,22)/t11-,12-/m0/s1
InChIKeySKPFGARUFCSHDX-RYUDHWBXSA-N
MW426.31 g/mol
LogP4.64
Rot. Bonds6

About [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate

[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 27432973) has the molecular formula C18H17BrFNO3S and a molecular weight of 426.31 g/mol. Its IUPAC name is [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
PubChem CID27432973
Molecular FormulaC18H17BrFNO3S
Molecular Weight426.31 g/mol
Exact Mass425.01
IUPAC Name[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](OC(=O)[C@H](C)Sc1ccccc1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H17BrFNO3S/c1-11(17(22)21-16-9-8-13(19)10-15(16)20)24-18(23)12(2)25-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,21,22)/t11-,12-/m0/s1
InChIKeySKPFGARUFCSHDX-RYUDHWBXSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 7806551
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 8979766
2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide
CID 18894169
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 7806467
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
N-(4-bromo-2-fluorophenyl)-2-(4-bromophenoxy)propanamide
CID 18084152
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975011
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate
CID 24520584
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
N-(2-fluorophenyl)-2-phenylsulfanylpropanamide
CID 2959569
N-(4-bromo-2-fluorophenyl)-2-methoxy-2-phenylacetamide
CID 2956612
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 7806555

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate (CID 27432973) is [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate is C[C@H](OC(=O)[C@H](C)Sc1ccccc1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is SKPFGARUFCSHDX-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H17BrFNO3S/c1-11(17(22)21-16-9-8-13(19)10-15(16)20)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-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate?
[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 426.31 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 27432973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).