methyl 2-(3-aminobutan-2-ylsulfonyl)acetate

C7H15NO4S — CID 64676350

IUPACmethyl 2-(3-aminobutan-2-ylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)C(C)C(C)N
InChIInChI=1S/C7H15NO4S/c1-5(8)6(2)13(10,11)4-7(9)12-3/h5-6H,4,8H2,1-3H3
InChIKeyZEJWBSBCIVTFIP-UHFFFAOYSA-N
MW209.27 g/mol
LogP-0.69
Rot. Bonds4

About methyl 2-(3-aminobutan-2-ylsulfonyl)acetate

methyl 2-(3-aminobutan-2-ylsulfonyl)acetate (PubChem CID 64676350) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is methyl 2-(3-aminobutan-2-ylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-aminobutan-2-ylsulfonyl)acetate
PubChem CID64676350
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Namemethyl 2-(3-aminobutan-2-ylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)C(C)C(C)N
InChIInChI=1S/C7H15NO4S/c1-5(8)6(2)13(10,11)4-7(9)12-3/h5-6H,4,8H2,1-3H3
InChIKeyZEJWBSBCIVTFIP-UHFFFAOYSA-N
XLogP-0.69
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-methylbutan-2-ylsulfonyl)acetate
CID 107746652
methyl 2-[3-(propylamino)butan-2-ylsulfonyl]acetate
CID 64675960
methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate
CID 113244355
methyl 2-(2-methylpropylsulfamoyl)acetate
CID 63928470
methyl 2-(methylsulfamoyl)acetate
CID 61360320
methyl 2-(4-aminopentylsulfonyl)acetate
CID 64675170
methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate
CID 64704687
2-methoxy-2-oxoethanesulfonate
CID 86306875
methyl 2-[(2-amino-2-cyclopropylethyl)sulfamoyl]acetate
CID 115301229
methyl 3-(4-aminobutan-2-ylsulfonyl)propanoate
CID 64697839
butyl 2-(3-methylbutan-2-ylsulfonyl)acetate
CID 107746631
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminobutan-2-ylsulfonyl)acetate?
The IUPAC name of methyl 2-(3-aminobutan-2-ylsulfonyl)acetate (CID 64676350) is methyl 2-(3-aminobutan-2-ylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(3-aminobutan-2-ylsulfonyl)acetate?
The canonical SMILES for methyl 2-(3-aminobutan-2-ylsulfonyl)acetate is COC(=O)CS(=O)(=O)C(C)C(C)N.
What is the InChIKey of methyl 2-(3-aminobutan-2-ylsulfonyl)acetate?
The InChIKey is ZEJWBSBCIVTFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-5(8)6(2)13(10,11)4-7(9)12-3/h5-6H,4,8H2,1-3H3.
What are the key properties of methyl 2-(3-aminobutan-2-ylsulfonyl)acetate?
methyl 2-(3-aminobutan-2-ylsulfonyl)acetate has a molecular weight of 209.27 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminobutan-2-ylsulfonyl)acetate is sourced from PubChem (CID 64676350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).