2-(2,2-diaminopropanoylamino)ethanesulfonic acid

C5H13N3O4S — CID 19365654

IUPAC2-(2,2-diaminopropanoylamino)ethanesulfonic acid
SMILESCC(N)(N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C5H13N3O4S/c1-5(6,7)4(9)8-2-3-13(10,11)12/h2-3,6-7H2,1H3,(H,8,9)(H,10,11,12)
InChIKeyYYQGNZPZISYDFC-UHFFFAOYSA-N
MW211.24 g/mol
LogP-2.38
Rot. Bonds4

About 2-(2,2-diaminopropanoylamino)ethanesulfonic acid

2-(2,2-diaminopropanoylamino)ethanesulfonic acid (PubChem CID 19365654) has the molecular formula C5H13N3O4S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-(2,2-diaminopropanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,2-diaminopropanoylamino)ethanesulfonic acid
PubChem CID19365654
Molecular FormulaC5H13N3O4S
Molecular Weight211.24 g/mol
Exact Mass211.06
IUPAC Name2-(2,2-diaminopropanoylamino)ethanesulfonic acid
SMILESCC(N)(N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C5H13N3O4S/c1-5(6,7)4(9)8-2-3-13(10,11)12/h2-3,6-7H2,1H3,(H,8,9)(H,10,11,12)
InChIKeyYYQGNZPZISYDFC-UHFFFAOYSA-N
XLogP-2.38
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diaminopropanoylamino)ethanesulfonic acid?
The IUPAC name of 2-(2,2-diaminopropanoylamino)ethanesulfonic acid (CID 19365654) is 2-(2,2-diaminopropanoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2,2-diaminopropanoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2,2-diaminopropanoylamino)ethanesulfonic acid is CC(N)(N)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(2,2-diaminopropanoylamino)ethanesulfonic acid?
The InChIKey is YYQGNZPZISYDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O4S/c1-5(6,7)4(9)8-2-3-13(10,11)12/h2-3,6-7H2,1H3,(H,8,9)(H,10,11,12).
What are the key properties of 2-(2,2-diaminopropanoylamino)ethanesulfonic acid?
2-(2,2-diaminopropanoylamino)ethanesulfonic acid has a molecular weight of 211.24 g/mol, XLogP of -2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diaminopropanoylamino)ethanesulfonic acid is sourced from PubChem (CID 19365654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).