[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate

C22H21NO3S — CID 8841226

IUPAC[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)N[C@@H](C)c1cccc2ccccc12
InChIInChI=1S/C22H21NO3S/c1-15(17-12-7-9-16-8-3-4-10-18(16)17)23-21(24)14-26-22(25)19-11-5-6-13-20(19)27-2/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyJKKYNGZWKZDKRI-HNNXBMFYSA-N
MW379.48 g/mol
LogP4.60
Rot. Bonds6

About [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate

[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 8841226) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID8841226
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)N[C@@H](C)c1cccc2ccccc12
InChIInChI=1S/C22H21NO3S/c1-15(17-12-7-9-16-8-3-4-10-18(16)17)23-21(24)14-26-22(25)19-11-5-6-13-20(19)27-2/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyJKKYNGZWKZDKRI-HNNXBMFYSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526328
[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526327
[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-[(R)-methylsulfinyl]benzoate
CID 11927626
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55397665
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644678
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9492109
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577464
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526313
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228968
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387168

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate (CID 8841226) is [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)N[C@@H](C)c1cccc2ccccc12.
What is the InChIKey of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is JKKYNGZWKZDKRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-15(17-12-7-9-16-8-3-4-10-18(16)17)23-21(24)14-26-22(25)19-11-5-6-13-20(19)27-2/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 379.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8841226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).