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

C17H24N2O7S — CID 9277670

IUPACmethyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C17H24N2O7S/c1-11-8-19(9-12(2)26-11)27(23,24)14-6-4-13(5-7-14)16(21)18-15(10-20)17(22)25-3/h4-7,11-12,15,20H,8-10H2,1-3H3,(H,18,21)/t11-,12+,15-/m0/s1
InChIKeyAPGMQCSUSZZJTN-ZOWXZIJZSA-N
MW400.45 g/mol
LogP-0.25
Rot. Bonds6

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

methyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate (PubChem CID 9277670) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate
PubChem CID9277670
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Namemethyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C17H24N2O7S/c1-11-8-19(9-12(2)26-11)27(23,24)14-6-4-13(5-7-14)16(21)18-15(10-20)17(22)25-3/h4-7,11-12,15,20H,8-10H2,1-3H3,(H,18,21)/t11-,12+,15-/m0/s1
InChIKeyAPGMQCSUSZZJTN-ZOWXZIJZSA-N
XLogP-0.25
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid
CID 119368860
N-[(2R)-2-cyclopropyl-2-hydroxyethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 96541952
N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 98766905
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide
CID 97354391
N-[1-(4-chlorophenyl)propyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55497440
N-(cyclohexylmethyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 4811437
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407992
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
N-[1-(2,4-dimethoxyphenyl)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55580765
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-sulfamoylphenyl)benzamide
CID 2326585
N-butyl-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 8874372
N-(2-amino-2-ethylbutyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 119643540

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate (CID 9277670) is methyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate?
The InChIKey is APGMQCSUSZZJTN-ZOWXZIJZSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-11-8-19(9-12(2)26-11)27(23,24)14-6-4-13(5-7-14)16(21)18-15(10-20)17(22)25-3/h4-7,11-12,15,20H,8-10H2,1-3H3,(H,18,21)/t11-,12+,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate has a molecular weight of 400.45 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9277670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).