2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid

C6H13N3O5S — CID 59469730

IUPAC2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid
SMILESNCC(=O)NCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H13N3O5S/c7-3-5(10)9-4-6(11)8-1-2-15(12,13)14/h1-4,7H2,(H,8,11)(H,9,10)(H,12,13,14)
InChIKeyQDGXCBJKLCWIPT-UHFFFAOYSA-N
MW239.25 g/mol
LogP-2.93
Rot. Bonds6

About 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid

2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid (PubChem CID 59469730) has the molecular formula C6H13N3O5S and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid
PubChem CID59469730
Molecular FormulaC6H13N3O5S
Molecular Weight239.25 g/mol
Exact Mass239.06
IUPAC Name2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid
SMILESNCC(=O)NCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H13N3O5S/c7-3-5(10)9-4-6(11)8-1-2-15(12,13)14/h1-4,7H2,(H,8,11)(H,9,10)(H,12,13,14)
InChIKeyQDGXCBJKLCWIPT-UHFFFAOYSA-N
XLogP-2.93
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-2.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid (CID 59469730) is 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid is NCC(=O)NCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid?
The InChIKey is QDGXCBJKLCWIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O5S/c7-3-5(10)9-4-6(11)8-1-2-15(12,13)14/h1-4,7H2,(H,8,11)(H,9,10)(H,12,13,14).
What are the key properties of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid?
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid has a molecular weight of 239.25 g/mol, XLogP of -2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 59469730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).