methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate

C8H16N2O5S — CID 64697428

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

About methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate

methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate (PubChem CID 64697428) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate
PubChem CID64697428
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Namemethyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(=O)NCCN
InChIInChI=1S/C8H16N2O5S/c1-15-8(12)2-5-16(13,14)6-7(11)10-4-3-9/h2-6,9H2,1H3,(H,10,11)
InChIKeyGXEQRUSBANYNPJ-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

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methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
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ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate
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methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
CID 43617848
methyl 3-[(2-aminoacetyl)amino]propanoate
CID 60672581
N-propyl-2-propylsulfonylacetamide
CID 86989509
methyl 3-(3-methylsulfonylpropanoylamino)propanoate
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2-(2-hydroxyethylsulfonyl)-N-(2-methoxyethyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate (CID 64697428) is methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)CC(=O)NCCN.
What is the InChIKey of methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate?
The InChIKey is GXEQRUSBANYNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-15-8(12)2-5-16(13,14)6-7(11)10-4-3-9/h2-6,9H2,1H3,(H,10,11).
What are the key properties of methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate?
methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate 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 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate is sourced from PubChem (CID 64697428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).