2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid

C18H26N2O6S — CID 119199087

IUPAC2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1)C(=O)O
InChIInChI=1S/C18H26N2O6S/c1-5-18(4,17(22)23)19-16(21)14-7-6-8-15(9-14)27(24,25)20-10-12(2)26-13(3)11-20/h6-9,12-13H,5,10-11H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyFGKNLIKRVAAVEX-UHFFFAOYSA-N
MW398.48 g/mol
LogP1.47
Rot. Bonds6

About 2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid

2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid (PubChem CID 119199087) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid
PubChem CID119199087
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1)C(=O)O
InChIInChI=1S/C18H26N2O6S/c1-5-18(4,17(22)23)19-16(21)14-7-6-8-15(9-14)27(24,25)20-10-12(2)26-13(3)11-20/h6-9,12-13H,5,10-11H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyFGKNLIKRVAAVEX-UHFFFAOYSA-N
XLogP1.47
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 119607731
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 119607730
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 2330706
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(2S)-6-methylheptan-2-yl]benzamide
CID 25486199
(2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid
CID 51865419
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-phenylpropyl)benzamide
CID 43010790
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-hydroxy-2-phenylethyl)benzamide
CID 55370203
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-ethylphenyl)benzamide
CID 8839491
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 4800684

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid (CID 119199087) is 2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1)C(=O)O.
What is the InChIKey of 2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid?
The InChIKey is FGKNLIKRVAAVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-5-18(4,17(22)23)19-16(21)14-7-6-8-15(9-14)27(24,25)20-10-12(2)26-13(3)11-20/h6-9,12-13H,5,10-11H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid?
2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid has a molecular weight of 398.48 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 119199087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).