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

C18H26N2O6S — CID 119368860

IUPAC(2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc2)CC(C)O1
InChIInChI=1S/C18H26N2O6S/c1-11(2)16(18(22)23)19-17(21)14-5-7-15(8-6-14)27(24,25)20-9-12(3)26-13(4)10-20/h5-8,11-13,16H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,13?,16-/m1/s1
InChIKeyWRSHLQFNIZBRNG-SEEARECTSA-N
MW398.48 g/mol
LogP1.32
Rot. Bonds6

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

(2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid (PubChem CID 119368860) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid
PubChem CID119368860
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name(2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc2)CC(C)O1
InChIInChI=1S/C18H26N2O6S/c1-11(2)16(18(22)23)19-17(21)14-5-7-15(8-6-14)27(24,25)20-9-12(3)26-13(4)10-20/h5-8,11-13,16H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,13?,16-/m1/s1
InChIKeyWRSHLQFNIZBRNG-SEEARECTSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 98766905
(2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid
CID 51865419
(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 124682570
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-phenylbenzamide
CID 40606298
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-phenylbenzamide
CID 6463291
methyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate
CID 9277670
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-methyl-1-thiophen-2-ylbutyl)benzamide
CID 55923133
2-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]ethyl-di(propan-2-yl)azanium
CID 8919107
N-[1-(4-chlorophenyl)propyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55497440
(2S)-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 98498863
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-hydroxyphenyl)benzamide
CID 94696380

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid (CID 119368860) is (2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid is CC1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc2)CC(C)O1.
What is the InChIKey of (2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is WRSHLQFNIZBRNG-SEEARECTSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-11(2)16(18(22)23)19-17(21)14-5-7-15(8-6-14)27(24,25)20-9-12(3)26-13(4)10-20/h5-8,11-13,16H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,13?,16-/m1/s1.
What are the key properties of (2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 398.48 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119368860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).