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

C17H24N2O7S — CID 51865419

IUPAC(2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c2)C[C@@H](C)O1
InChIInChI=1S/C17H24N2O7S/c1-10-8-19(9-11(2)26-10)27(24,25)14-6-4-5-13(7-14)16(21)18-15(12(3)20)17(22)23/h4-7,10-12,15,20H,8-9H2,1-3H3,(H,18,21)(H,22,23)/t10-,11-,12-,15+/m1/s1
InChIKeyZTPGPENKCWHVCS-BLTAXRJOSA-N
MW400.45 g/mol
LogP0.05
Rot. Bonds6

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

(2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid (PubChem CID 51865419) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is (2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid
PubChem CID51865419
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name(2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c2)C[C@@H](C)O1
InChIInChI=1S/C17H24N2O7S/c1-10-8-19(9-11(2)26-10)27(24,25)14-6-4-5-13(7-14)16(21)18-15(12(3)20)17(22)23/h4-7,10-12,15,20H,8-9H2,1-3H3,(H,18,21)(H,22,23)/t10-,11-,12-,15+/m1/s1
InChIKeyZTPGPENKCWHVCS-BLTAXRJOSA-N
XLogP0.05
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(2S)-6-methylheptan-2-yl]benzamide
CID 25486199
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
N-(1-amino-4-methylpentan-2-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 119587562
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 98399060
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 99848693
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
(2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid
CID 119368860
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
N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55929166
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid
CID 119199087

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid (CID 51865419) is (2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c2)C[C@@H](C)O1.
What is the InChIKey of (2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is ZTPGPENKCWHVCS-BLTAXRJOSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-10-8-19(9-11(2)26-10)27(24,25)14-6-4-5-13(7-14)16(21)18-15(12(3)20)17(22)23/h4-7,10-12,15,20H,8-9H2,1-3H3,(H,18,21)(H,22,23)/t10-,11-,12-,15+/m1/s1.
What are the key properties of (2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 400.45 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 51865419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).