[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate

C20H23NO4S — CID 11936072

IUPAC[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-4-26(24)18-8-6-5-7-17(18)20(23)25-15(3)19(22)21-13-16-11-9-14(2)10-12-16/h5-12,15H,4,13H2,1-3H3,(H,21,22)/t15-,26-/m1/s1
InChIKeyWGIUNAMYSQGQAP-PVPMGCCUSA-N
MW373.47 g/mol
LogP2.98
Rot. Bonds7

About [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate (PubChem CID 11936072) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
PubChem CID11936072
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-4-26(24)18-8-6-5-7-17(18)20(23)25-15(3)19(22)21-13-16-11-9-14(2)10-12-16/h5-12,15H,4,13H2,1-3H3,(H,21,22)/t15-,26-/m1/s1
InChIKeyWGIUNAMYSQGQAP-PVPMGCCUSA-N
XLogP2.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
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[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
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[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924941
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate
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[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062276
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 30126317
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908222
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11935994
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908147
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908143
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739186
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
The IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate (CID 11936072) is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate.
What is the SMILES notation for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
The canonical SMILES for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate is CC[S@@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)NCc1ccc(C)cc1.
What is the InChIKey of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
The InChIKey is WGIUNAMYSQGQAP-PVPMGCCUSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-4-26(24)18-8-6-5-7-17(18)20(23)25-15(3)19(22)21-13-16-11-9-14(2)10-12-16/h5-12,15H,4,13H2,1-3H3,(H,21,22)/t15-,26-/m1/s1.
What are the key properties of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate has a molecular weight of 373.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11936072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).