methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate

C7H13NO5S — CID 112617435

IUPACmethyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)CCS(C)(=O)=O
InChIInChI=1S/C7H13NO5S/c1-8(4-5-14(3,11)12)6(9)7(10)13-2/h4-5H2,1-3H3
InChIKeyFVRFRBMVXMMELQ-UHFFFAOYSA-N
MW223.25 g/mol
LogP-1.34
Rot. Bonds3

About methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate

methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate (PubChem CID 112617435) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate
PubChem CID112617435
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Namemethyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)CCS(C)(=O)=O
InChIInChI=1S/C7H13NO5S/c1-8(4-5-14(3,11)12)6(9)7(10)13-2/h4-5H2,1-3H3
InChIKeyFVRFRBMVXMMELQ-UHFFFAOYSA-N
XLogP-1.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-(2-methylsulfonylethyl)carbamate
CID 23061773
2-chloro-N-[methyl(2-methylsulfonylethyl)carbamoyl]acetamide
CID 79864431
N-iodo-N-methyl-2-methylsulfonylethanamine
CID 130371768
(2S)-2-amino-N-methyl-N-(2-methylsulfonylethyl)pentanamide
CID 107570108
methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate
CID 79850833
(2R)-3-hydroxy-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
CID 80756409
N-methyl-N-(2-methylsulfonylethyl)-3-(propan-2-ylamino)propanamide
CID 79859155
2-chloro-N-[methyl(2-methylsulfonylethyl)carbamoyl]propanamide
CID 79864342
N-methyl-N-(2-methylsulfonylethyl)-2-(prop-2-ynylamino)acetamide
CID 79859167
2-amino-N,3-dimethyl-N-(2-methylsulfonylethyl)pentanamide
CID 79858979
(2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid
CID 79864611
3-amino-N-methyl-N-(2-methylsulfonylethyl)oxolane-3-carboxamide
CID 79858879

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate (CID 112617435) is methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate is COC(=O)C(=O)N(C)CCS(C)(=O)=O.
What is the InChIKey of methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate?
The InChIKey is FVRFRBMVXMMELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-8(4-5-14(3,11)12)6(9)7(10)13-2/h4-5H2,1-3H3.
What are the key properties of methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate?
methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate has a molecular weight of 223.25 g/mol, XLogP of -1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate is sourced from PubChem (CID 112617435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).