[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate

C18H19NO5S — CID 11927126

IUPAC[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2[S@@](C)=O)c1
InChIInChI=1S/C18H19NO5S/c1-12(17(20)19-13-7-6-8-14(11-13)23-2)24-18(21)15-9-4-5-10-16(15)25(3)22/h4-12H,1-3H3,(H,19,20)/t12-,25-/m1/s1
InChIKeyVJHASCRGFLWWSQ-XELLLNAOSA-N
MW361.42 g/mol
LogP2.62
Rot. Bonds6

About [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11927126) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11927126
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2[S@@](C)=O)c1
InChIInChI=1S/C18H19NO5S/c1-12(17(20)19-13-7-6-8-14(11-13)23-2)24-18(21)15-9-4-5-10-16(15)25(3)22/h4-12H,1-3H3,(H,19,20)/t12-,25-/m1/s1
InChIKeyVJHASCRGFLWWSQ-XELLLNAOSA-N
XLogP2.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938774
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927219
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926871
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926872
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938848
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926892
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878303
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926974
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938861

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate (CID 11927126) is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate is COc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2[S@@](C)=O)c1.
What is the InChIKey of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is VJHASCRGFLWWSQ-XELLLNAOSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12(17(20)19-13-7-6-8-14(11-13)23-2)24-18(21)15-9-4-5-10-16(15)25(3)22/h4-12H,1-3H3,(H,19,20)/t12-,25-/m1/s1.
What are the key properties of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 361.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).