methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate

C8H16N2O5S — CID 82182738

IUPACmethyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CCC(=O)NCCN
InChIInChI=1S/C8H16N2O5S/c1-15-8(12)6-16(13,14)5-2-7(11)10-4-3-9/h2-6,9H2,1H3,(H,10,11)
InChIKeyQKDVTSIYAJGLQJ-UHFFFAOYSA-N
MW252.29 g/mol
LogP-1.96
Rot. Bonds7

About methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate

methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate (PubChem CID 82182738) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate
PubChem CID82182738
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Namemethyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CCC(=O)NCCN
InChIInChI=1S/C8H16N2O5S/c1-15-8(12)6-16(13,14)5-2-7(11)10-4-3-9/h2-6,9H2,1H3,(H,10,11)
InChIKeyQKDVTSIYAJGLQJ-UHFFFAOYSA-N
XLogP-1.96
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate
CID 64697428
2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid
CID 82182739
methyl 3-(3-methylsulfonylpropanoylamino)propanoate
CID 55029430
2-(2-aminoethylsulfonyl)-N-butylacetamide
CID 79015229
methyl 4-(2-methoxy-2-oxoethyl)sulfonylbutanoate
CID 43617881
N-propyl-2-propylsulfonylacetamide
CID 86989509
2-(2-hydroxyethylsulfonyl)-N-(2-methoxyethyl)acetamide
CID 82181706
methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate
CID 43618130
methyl 2-[3-(2-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate
CID 43618124
4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 82182564
N-(2-aminoethyl)butanamide;ethane
CID 143117924
methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate
CID 43618125

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate?
The IUPAC name of methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate (CID 82182738) is methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate?
The canonical SMILES for methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate is COC(=O)CS(=O)(=O)CCC(=O)NCCN.
What is the InChIKey of methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate?
The InChIKey is QKDVTSIYAJGLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-15-8(12)6-16(13,14)5-2-7(11)10-4-3-9/h2-6,9H2,1H3,(H,10,11).
What are the key properties of methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate?
methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate has a molecular weight of 252.29 g/mol, XLogP of -1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate is sourced from PubChem (CID 82182738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).