dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate

C12H20N2O5S — CID 119938524

IUPACdimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate
SMILESCOC(=O)CC(NC(=O)CC1CSCCN1)C(=O)OC
InChIInChI=1S/C12H20N2O5S/c1-18-11(16)6-9(12(17)19-2)14-10(15)5-8-7-20-4-3-13-8/h8-9,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyNVXVFBPOTQHLDL-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.70
Rot. Bonds6

About dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate

dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate (PubChem CID 119938524) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate
PubChem CID119938524
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Namedimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate
SMILESCOC(=O)CC(NC(=O)CC1CSCCN1)C(=O)OC
InChIInChI=1S/C12H20N2O5S/c1-18-11(16)6-9(12(17)19-2)14-10(15)5-8-7-20-4-3-13-8/h8-9,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyNVXVFBPOTQHLDL-UHFFFAOYSA-N
XLogP-0.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride
CID 119935716
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119935715
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride
CID 119935714
4-hydroxy-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid
CID 66420292
N,4-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]pentanamide
CID 66420236
N-(1-cyclopropylethyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935575
methyl 2-methyl-3-phenyl-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119940444
(2R)-3,3-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]butanoic acid
CID 113353132
N-(1-hydroxybutan-2-yl)-2-thiomorpholin-3-ylacetamide
CID 66422411
N-(5,5-dimethylhexan-2-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939591
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-thiomorpholin-3-ylacetamide
CID 106349945
N-(1-morpholin-4-yl-1-oxobutan-2-yl)-2-thiomorpholin-3-ylacetamide
CID 119940120

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate?
The IUPAC name of dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate (CID 119938524) is dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate.
What is the SMILES notation for dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate?
The canonical SMILES for dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate is COC(=O)CC(NC(=O)CC1CSCCN1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate?
The InChIKey is NVXVFBPOTQHLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-18-11(16)6-9(12(17)19-2)14-10(15)5-8-7-20-4-3-13-8/h8-9,13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate?
dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate has a molecular weight of 304.37 g/mol, XLogP of -0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate is sourced from PubChem (CID 119938524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).