2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid

C7H14N2O5S — CID 82182739

IUPAC2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid
SMILESNCCNC(=O)CCS(=O)(=O)CC(=O)O
InChIInChI=1S/C7H14N2O5S/c8-2-3-9-6(10)1-4-15(13,14)5-7(11)12/h1-5,8H2,(H,9,10)(H,11,12)
InChIKeyOLVSADQVUCQAQX-UHFFFAOYSA-N
MW238.26 g/mol
LogP-2.05
Rot. Bonds7

About 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid

2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid (PubChem CID 82182739) has the molecular formula C7H14N2O5S and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid
PubChem CID82182739
Molecular FormulaC7H14N2O5S
Molecular Weight238.26 g/mol
Exact Mass238.06
IUPAC Name2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid
SMILESNCCNC(=O)CCS(=O)(=O)CC(=O)O
InChIInChI=1S/C7H14N2O5S/c8-2-3-9-6(10)1-4-15(13,14)5-7(11)12/h1-5,8H2,(H,9,10)(H,11,12)
InChIKeyOLVSADQVUCQAQX-UHFFFAOYSA-N
XLogP-2.05
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid?
The IUPAC name of 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid (CID 82182739) is 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid.
What is the SMILES notation for 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid?
The canonical SMILES for 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid is NCCNC(=O)CCS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid?
The InChIKey is OLVSADQVUCQAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O5S/c8-2-3-9-6(10)1-4-15(13,14)5-7(11)12/h1-5,8H2,(H,9,10)(H,11,12).
What are the key properties of 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid?
2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid has a molecular weight of 238.26 g/mol, XLogP of -2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid is sourced from PubChem (CID 82182739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).