[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate

C18H19NO4S — CID 11916388

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1
InChIInChI=1S/C18H19NO4S/c1-3-24(22)16-12-8-7-11-15(16)18(21)23-13(2)17(20)19-14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,19,20)/t13-,24-/m0/s1
InChIKeyVVXBCICMPPCBDZ-RZFZLAGVSA-N
MW345.42 g/mol
LogP3.00
Rot. Bonds6

About [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate

[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate (PubChem CID 11916388) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
PubChem CID11916388
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1
InChIInChI=1S/C18H19NO4S/c1-3-24(22)16-12-8-7-11-15(16)18(21)23-13(2)17(20)19-14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,19,20)/t13-,24-/m0/s1
InChIKeyVVXBCICMPPCBDZ-RZFZLAGVSA-N
XLogP3.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924941
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 51616553
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908222
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 30126317
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11935994
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908143
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916372
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916280
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908147
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11935992
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate
CID 55423388
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11936030

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate (CID 11916388) is [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate is CC[S@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate?
The InChIKey is VVXBCICMPPCBDZ-RZFZLAGVSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-24(22)16-12-8-7-11-15(16)18(21)23-13(2)17(20)19-14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,19,20)/t13-,24-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate?
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate has a molecular weight of 345.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11916388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).