methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate

C9H19NO4S — CID 79850833

IUPACmethyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate
SMILESCOC(=O)CC(C)N(C)CCS(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-8(7-9(11)14-3)10(2)5-6-15(4,12)13/h8H,5-7H2,1-4H3
InChIKeyDEWSPLPKQQWUMH-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.09
Rot. Bonds6

About methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate

methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate (PubChem CID 79850833) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate
PubChem CID79850833
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Namemethyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate
SMILESCOC(=O)CC(C)N(C)CCS(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-8(7-9(11)14-3)10(2)5-6-15(4,12)13/h8H,5-7H2,1-4H3
InChIKeyDEWSPLPKQQWUMH-UHFFFAOYSA-N
XLogP-0.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
CID 63948089
3-[methyl(2-methylsulfonylethyl)amino]pentanoic acid
CID 79858971
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]-2-(propan-2-ylamino)pentanoic acid
CID 79858080
methyl 3-[ethyl-(3-methoxy-3-oxopropyl)amino]butanoate
CID 62026047
methyl 3-[methyl(pentan-2-yl)amino]propanoate
CID 43430775
2-[methyl(2-methylsulfonylethyl)amino]butanamide
CID 78924974
3-(ethylamino)-N-methyl-N-(2-methylsulfonylethyl)butanamide
CID 79859181
methyl 3,4-dimethylpentanoate
CID 554058
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine
CID 79858506
methyl 2-[methyl(2-methylsulfonylethyl)amino]-2-oxoacetate
CID 112617435

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate?
The IUPAC name of methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate (CID 79850833) is methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate.
What is the SMILES notation for methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate?
The canonical SMILES for methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate is COC(=O)CC(C)N(C)CCS(C)(=O)=O.
What is the InChIKey of methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate?
The InChIKey is DEWSPLPKQQWUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-8(7-9(11)14-3)10(2)5-6-15(4,12)13/h8H,5-7H2,1-4H3.
What are the key properties of methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate?
methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate has a molecular weight of 237.32 g/mol, XLogP of -0.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate is sourced from PubChem (CID 79850833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).