2-(2,2-diaminobutanoylamino)ethanesulfonic acid

C6H15N3O4S — CID 19365656

IUPAC2-(2,2-diaminobutanoylamino)ethanesulfonic acid
SMILESCCC(N)(N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H15N3O4S/c1-2-6(7,8)5(10)9-3-4-14(11,12)13/h2-4,7-8H2,1H3,(H,9,10)(H,11,12,13)
InChIKeyNCOFGOMPHUJRQC-UHFFFAOYSA-N
MW225.27 g/mol
LogP-1.99
Rot. Bonds5

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

2-(2,2-diaminobutanoylamino)ethanesulfonic acid (PubChem CID 19365656) has the molecular formula C6H15N3O4S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(2,2-diaminobutanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,2-diaminobutanoylamino)ethanesulfonic acid
PubChem CID19365656
Molecular FormulaC6H15N3O4S
Molecular Weight225.27 g/mol
Exact Mass225.08
IUPAC Name2-(2,2-diaminobutanoylamino)ethanesulfonic acid
SMILESCCC(N)(N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H15N3O4S/c1-2-6(7,8)5(10)9-3-4-14(11,12)13/h2-4,7-8H2,1H3,(H,9,10)(H,11,12,13)
InChIKeyNCOFGOMPHUJRQC-UHFFFAOYSA-N
XLogP-1.99
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-1.99
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-diaminobutanoylamino)ethanesulfonic acid?
The IUPAC name of 2-(2,2-diaminobutanoylamino)ethanesulfonic acid (CID 19365656) is 2-(2,2-diaminobutanoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2,2-diaminobutanoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2,2-diaminobutanoylamino)ethanesulfonic acid is CCC(N)(N)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(2,2-diaminobutanoylamino)ethanesulfonic acid?
The InChIKey is NCOFGOMPHUJRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O4S/c1-2-6(7,8)5(10)9-3-4-14(11,12)13/h2-4,7-8H2,1H3,(H,9,10)(H,11,12,13).
What are the key properties of 2-(2,2-diaminobutanoylamino)ethanesulfonic acid?
2-(2,2-diaminobutanoylamino)ethanesulfonic acid has a molecular weight of 225.27 g/mol, XLogP of -1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diaminobutanoylamino)ethanesulfonic acid is sourced from PubChem (CID 19365656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).