[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate

C19H18F2N2O4S — CID 8822369

IUPAC[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESC[C@@H](OC(=O)CCSc1ccc(F)c(F)c1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H18F2N2O4S/c1-11(19(26)23-13-4-2-12(3-5-13)18(22)25)27-17(24)8-9-28-14-6-7-15(20)16(21)10-14/h2-7,10-11H,8-9H2,1H3,(H2,22,25)(H,23,26)/t11-/m1/s1
InChIKeyMJUYRBOZFNDWNK-LLVKDONJSA-N
MW408.43 g/mol
LogP3.12
Rot. Bonds8

About [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate (PubChem CID 8822369) has the molecular formula C19H18F2N2O4S and a molecular weight of 408.43 g/mol. Its IUPAC name is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
PubChem CID8822369
Molecular FormulaC19H18F2N2O4S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESC[C@@H](OC(=O)CCSc1ccc(F)c(F)c1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H18F2N2O4S/c1-11(19(26)23-13-4-2-12(3-5-13)18(22)25)27-17(24)8-9-28-14-6-7-15(20)16(21)10-14/h2-7,10-11H,8-9H2,1H3,(H2,22,25)(H,23,26)/t11-/m1/s1
InChIKeyMJUYRBOZFNDWNK-LLVKDONJSA-N
XLogP3.12
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822661
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191769
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821822
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 7796305
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316402
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 16609295
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 16533688
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46514008
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750903
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 7840308
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021138

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate (CID 8822369) is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The canonical SMILES for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate is C[C@@H](OC(=O)CCSc1ccc(F)c(F)c1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The InChIKey is MJUYRBOZFNDWNK-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18F2N2O4S/c1-11(19(26)23-13-4-2-12(3-5-13)18(22)25)27-17(24)8-9-28-14-6-7-15(20)16(21)10-14/h2-7,10-11H,8-9H2,1H3,(H2,22,25)(H,23,26)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate has a molecular weight of 408.43 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 8822369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).