4-(2-aminoethylamino)-2-sulfobutanoic acid

C6H14N2O5S — CID 87422567

IUPAC4-(2-aminoethylamino)-2-sulfobutanoic acid
SMILESNCCNCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H14N2O5S/c7-2-4-8-3-1-5(6(9)10)14(11,12)13/h5,8H,1-4,7H2,(H,9,10)(H,11,12,13)
InChIKeyGKGNHRFIPCDPMF-UHFFFAOYSA-N
MW226.25 g/mol
LogP-1.73
Rot. Bonds7

About 4-(2-aminoethylamino)-2-sulfobutanoic acid

4-(2-aminoethylamino)-2-sulfobutanoic acid (PubChem CID 87422567) has the molecular formula C6H14N2O5S and a molecular weight of 226.25 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-2-sulfobutanoic acid.

Molecular Properties

Compound Name4-(2-aminoethylamino)-2-sulfobutanoic acid
PubChem CID87422567
Molecular FormulaC6H14N2O5S
Molecular Weight226.25 g/mol
Exact Mass226.06
IUPAC Name4-(2-aminoethylamino)-2-sulfobutanoic acid
SMILESNCCNCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H14N2O5S/c7-2-4-8-3-1-5(6(9)10)14(11,12)13/h5,8H,1-4,7H2,(H,9,10)(H,11,12,13)
InChIKeyGKGNHRFIPCDPMF-UHFFFAOYSA-N
XLogP-1.73
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-2-sulfobutanoic acid?
The IUPAC name of 4-(2-aminoethylamino)-2-sulfobutanoic acid (CID 87422567) is 4-(2-aminoethylamino)-2-sulfobutanoic acid.
What is the SMILES notation for 4-(2-aminoethylamino)-2-sulfobutanoic acid?
The canonical SMILES for 4-(2-aminoethylamino)-2-sulfobutanoic acid is NCCNCCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-(2-aminoethylamino)-2-sulfobutanoic acid?
The InChIKey is GKGNHRFIPCDPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O5S/c7-2-4-8-3-1-5(6(9)10)14(11,12)13/h5,8H,1-4,7H2,(H,9,10)(H,11,12,13).
What are the key properties of 4-(2-aminoethylamino)-2-sulfobutanoic acid?
4-(2-aminoethylamino)-2-sulfobutanoic acid has a molecular weight of 226.25 g/mol, XLogP of -1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-2-sulfobutanoic acid is sourced from PubChem (CID 87422567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).