2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid

C11H20N2O5S2 — CID 66377896

IUPAC2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid
SMILESCCS(=O)(=O)C1CSCCN1CC(NC(C)=O)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-3-20(17,18)10-7-19-5-4-13(10)6-9(11(15)16)12-8(2)14/h9-10H,3-7H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyJXLCTZMISJQSQV-UHFFFAOYSA-N
MW324.42 g/mol
LogP-0.61
Rot. Bonds6

About 2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid

2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid (PubChem CID 66377896) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid
PubChem CID66377896
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid
SMILESCCS(=O)(=O)C1CSCCN1CC(NC(C)=O)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-3-20(17,18)10-7-19-5-4-13(10)6-9(11(15)16)12-8(2)14/h9-10H,3-7H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyJXLCTZMISJQSQV-UHFFFAOYSA-N
XLogP-0.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-ethylsulfonylthiomorpholin-4-yl)-N-methylpropan-2-amine
CID 66375830
4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine
CID 66376930
(2R)-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbutan-2-amine
CID 112736892
2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]butan-1-amine
CID 66376993
(2R)-1-(3-ethylsulfonylthiomorpholin-4-yl)-3,3-dimethylbutan-2-amine
CID 112736889
5-(3-ethylsulfonylthiomorpholin-4-yl)-4-methylpentan-1-amine
CID 104682301
3-(3-ethylsulfonylthiomorpholin-4-yl)-2-methyl-N-propylpropan-1-amine
CID 66377137
(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid
CID 66376225
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77135692
3-(3-ethylsulfonylthiomorpholin-4-yl)propanamide
CID 66377719
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate
CID 66384715

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid (CID 66377896) is 2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid is CCS(=O)(=O)C1CSCCN1CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid?
The InChIKey is JXLCTZMISJQSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-3-20(17,18)10-7-19-5-4-13(10)6-9(11(15)16)12-8(2)14/h9-10H,3-7H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid?
2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid has a molecular weight of 324.42 g/mol, XLogP of -0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid is sourced from PubChem (CID 66377896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).