[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

C22H21NO4S — CID 11927626

IUPAC[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccccc1[S@@](C)=O)c1cccc2ccccc12
InChIInChI=1S/C22H21NO4S/c1-15(17-12-7-9-16-8-3-4-10-18(16)17)23-21(24)14-27-22(25)19-11-5-6-13-20(19)28(2)26/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-,28-/m1/s1
InChIKeyMEEWETGZFLMDHA-WQIZZMQYSA-N
MW395.48 g/mol
LogP3.61
Rot. Bonds6

About [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11927626) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11927626
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccccc1[S@@](C)=O)c1cccc2ccccc12
InChIInChI=1S/C22H21NO4S/c1-15(17-12-7-9-16-8-3-4-10-18(16)17)23-21(24)14-27-22(25)19-11-5-6-13-20(19)28(2)26/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-,28-/m1/s1
InChIKeyMEEWETGZFLMDHA-WQIZZMQYSA-N
XLogP3.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841226
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347902
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203454
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644678
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55397665
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9492109
[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926664
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577464
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228968
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926734
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
CID 55397519
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196611

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (CID 11927626) is [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is C[C@@H](NC(=O)COC(=O)c1ccccc1[S@@](C)=O)c1cccc2ccccc12.
What is the InChIKey of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is MEEWETGZFLMDHA-WQIZZMQYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-15(17-12-7-9-16-8-3-4-10-18(16)17)23-21(24)14-27-22(25)19-11-5-6-13-20(19)28(2)26/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-,28-/m1/s1.
What are the key properties of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 395.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).