3-[amino-(ethylsulfonylamino)amino]propanoic acid

C5H13N3O4S — CID 87857010

IUPAC3-[amino-(ethylsulfonylamino)amino]propanoic acid
SMILESCCS(=O)(=O)NN(N)CCC(=O)O
InChIInChI=1S/C5H13N3O4S/c1-2-13(11,12)7-8(6)4-3-5(9)10/h7H,2-4,6H2,1H3,(H,9,10)
InChIKeySSPLJIHEQOLRGH-UHFFFAOYSA-N
MW211.24 g/mol
LogP-1.51
Rot. Bonds6

About 3-[amino-(ethylsulfonylamino)amino]propanoic acid

3-[amino-(ethylsulfonylamino)amino]propanoic acid (PubChem CID 87857010) has the molecular formula C5H13N3O4S and a molecular weight of 211.24 g/mol. Its IUPAC name is 3-[amino-(ethylsulfonylamino)amino]propanoic acid.

Molecular Properties

Compound Name3-[amino-(ethylsulfonylamino)amino]propanoic acid
PubChem CID87857010
Molecular FormulaC5H13N3O4S
Molecular Weight211.24 g/mol
Exact Mass211.06
IUPAC Name3-[amino-(ethylsulfonylamino)amino]propanoic acid
SMILESCCS(=O)(=O)NN(N)CCC(=O)O
InChIInChI=1S/C5H13N3O4S/c1-2-13(11,12)7-8(6)4-3-5(9)10/h7H,2-4,6H2,1H3,(H,9,10)
InChIKeySSPLJIHEQOLRGH-UHFFFAOYSA-N
XLogP-1.51
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-(ethylsulfonylamino)amino]propanoic acid?
The IUPAC name of 3-[amino-(ethylsulfonylamino)amino]propanoic acid (CID 87857010) is 3-[amino-(ethylsulfonylamino)amino]propanoic acid.
What is the SMILES notation for 3-[amino-(ethylsulfonylamino)amino]propanoic acid?
The canonical SMILES for 3-[amino-(ethylsulfonylamino)amino]propanoic acid is CCS(=O)(=O)NN(N)CCC(=O)O.
What is the InChIKey of 3-[amino-(ethylsulfonylamino)amino]propanoic acid?
The InChIKey is SSPLJIHEQOLRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O4S/c1-2-13(11,12)7-8(6)4-3-5(9)10/h7H,2-4,6H2,1H3,(H,9,10).
What are the key properties of 3-[amino-(ethylsulfonylamino)amino]propanoic acid?
3-[amino-(ethylsulfonylamino)amino]propanoic acid has a molecular weight of 211.24 g/mol, XLogP of -1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(ethylsulfonylamino)amino]propanoic acid is sourced from PubChem (CID 87857010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).