[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate

C17H24N2O4S — CID 7982833

IUPAC[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)N(C)C
InChIInChI=1S/C17H24N2O4S/c1-12-6-5-7-13(10-12)16(21)18-14(8-9-24-4)17(22)23-11-15(20)19(2)3/h5-7,10,14H,8-9,11H2,1-4H3,(H,18,21)/t14-/m1/s1
InChIKeyJINMBGXFLZXAHN-CQSZACIVSA-N
MW352.46 g/mol
LogP1.48
Rot. Bonds8

About [2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate

[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7982833) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7982833
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)N(C)C
InChIInChI=1S/C17H24N2O4S/c1-12-6-5-7-13(10-12)16(21)18-14(8-9-24-4)17(22)23-11-15(20)19(2)3/h5-7,10,14H,8-9,11H2,1-4H3,(H,18,21)/t14-/m1/s1
InChIKeyJINMBGXFLZXAHN-CQSZACIVSA-N
XLogP1.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(butan-2-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 42903335
[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982861
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982862
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885262
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 95972038
[(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 8939511
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
(3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982860
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 2424299

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate (CID 7982833) is [2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)N(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is JINMBGXFLZXAHN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-12-6-5-7-13(10-12)16(21)18-14(8-9-24-4)17(22)23-11-15(20)19(2)3/h5-7,10,14H,8-9,11H2,1-4H3,(H,18,21)/t14-/m1/s1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 352.46 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7982833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).