[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate

C22H21NO3S — CID 2541898

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccc2ccccc2c1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C22H21NO3S/c1-16(22(25)23(2)19-10-4-3-5-11-19)26-21(24)15-27-20-13-12-17-8-6-7-9-18(17)14-20/h3-14,16H,15H2,1-2H3/t16-/m1/s1
InChIKeyDGUSVPATLNELJY-MRXNPFEDSA-N
MW379.48 g/mol
LogP4.53
Rot. Bonds6

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 2541898) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID2541898
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccc2ccccc2c1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C22H21NO3S/c1-16(22(25)23(2)19-10-4-3-5-11-19)26-21(24)15-27-20-13-12-17-8-6-7-9-18(17)14-20/h3-14,16H,15H2,1-2H3/t16-/m1/s1
InChIKeyDGUSVPATLNELJY-MRXNPFEDSA-N
XLogP4.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642439
[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-naphthalen-2-ylsulfanylacetate
CID 9205201
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 46629577
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795730
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132181
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642505
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46794422
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 47007927
2-(7-methoxynaphthalen-2-yl)oxy-N-methyl-N-phenylpropanamide
CID 42899705
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7376908
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795760
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate (CID 2541898) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate is C[C@@H](OC(=O)CSc1ccc2ccccc2c1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is DGUSVPATLNELJY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-16(22(25)23(2)19-10-4-3-5-11-19)26-21(24)15-27-20-13-12-17-8-6-7-9-18(17)14-20/h3-14,16H,15H2,1-2H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 379.48 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 2541898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).