methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate

C10H20N2O4S2 — CID 66381764

IUPACmethyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate
SMILESCCS(=O)(=O)C1CSCCN1C(CN)C(=O)OC
InChIInChI=1S/C10H20N2O4S2/c1-3-18(14,15)9-7-17-5-4-12(9)8(6-11)10(13)16-2/h8-9H,3-7,11H2,1-2H3
InChIKeyBJFXFAZSHWFXEO-UHFFFAOYSA-N
MW296.41 g/mol
LogP-0.70
Rot. Bonds5

About methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate

methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate (PubChem CID 66381764) has the molecular formula C10H20N2O4S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate
PubChem CID66381764
Molecular FormulaC10H20N2O4S2
Molecular Weight296.41 g/mol
Exact Mass296.09
IUPAC Namemethyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate
SMILESCCS(=O)(=O)C1CSCCN1C(CN)C(=O)OC
InChIInChI=1S/C10H20N2O4S2/c1-3-18(14,15)9-7-17-5-4-12(9)8(6-11)10(13)16-2/h8-9H,3-7,11H2,1-2H3
InChIKeyBJFXFAZSHWFXEO-UHFFFAOYSA-N
XLogP-0.70
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate?
The IUPAC name of methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate (CID 66381764) is methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate.
What is the SMILES notation for methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate?
The canonical SMILES for methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate is CCS(=O)(=O)C1CSCCN1C(CN)C(=O)OC.
What is the InChIKey of methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate?
The InChIKey is BJFXFAZSHWFXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S2/c1-3-18(14,15)9-7-17-5-4-12(9)8(6-11)10(13)16-2/h8-9H,3-7,11H2,1-2H3.
What are the key properties of methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate?
methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate has a molecular weight of 296.41 g/mol, XLogP of -0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate is sourced from PubChem (CID 66381764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).