1-amino-4,4-dihydroxybutane-2-sulfonic acid

C4H11NO5S — CID 23505127

IUPAC1-amino-4,4-dihydroxybutane-2-sulfonic acid
SMILESNCC(CC(O)O)S(=O)(=O)O
InChIInChI=1S/C4H11NO5S/c5-2-3(1-4(6)7)11(8,9)10/h3-4,6-7H,1-2,5H2,(H,8,9,10)
InChIKeyXKWKHILPDHUBMZ-UHFFFAOYSA-N
MW185.20 g/mol
LogP-2.10
Rot. Bonds4

About 1-amino-4,4-dihydroxybutane-2-sulfonic acid

1-amino-4,4-dihydroxybutane-2-sulfonic acid (PubChem CID 23505127) has the molecular formula C4H11NO5S and a molecular weight of 185.20 g/mol. Its IUPAC name is 1-amino-4,4-dihydroxybutane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4,4-dihydroxybutane-2-sulfonic acid
PubChem CID23505127
Molecular FormulaC4H11NO5S
Molecular Weight185.20 g/mol
Exact Mass185.04
IUPAC Name1-amino-4,4-dihydroxybutane-2-sulfonic acid
SMILESNCC(CC(O)O)S(=O)(=O)O
InChIInChI=1S/C4H11NO5S/c5-2-3(1-4(6)7)11(8,9)10/h3-4,6-7H,1-2,5H2,(H,8,9,10)
InChIKeyXKWKHILPDHUBMZ-UHFFFAOYSA-N
XLogP-2.10
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 5-2.10
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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Related Compounds

1-Amino-4-hydroxybutane-2-sulfonic acid
CID 20233462
2-Hydroxyethyl-2-amino ethane sulfonic acid sodium salt
CID 156630728
2-Amino-5-hydroxypentane-1-sulfonic acid
CID 11116697
1-Amino-4,4,4-trihydroxybutane-2-sulfonic acid
CID 19080827
1-Amino-4,4,4-trihydroxybutane-1-sulfonic acid
CID 22463745
4-Amino-1-hydroxybutane-2-sulfonic acid
CID 23069357
(2S)-1-amino-4-hydroxybutane-2-sulfonic acid
CID 87357144
4-hydroxy-N-(4-hydroxybutyl)butane-1-sulfonamide
CID 87703776
2-Amino-4,4-dihydroxybutane-1-sulfonic acid
CID 88442101
2-Aminoethane-1,1-diol;propane-1-sulfonic acid
CID 88778964
2-Amino-5,5-dihydroxypentane-1-sulfonic acid
CID 139839793
2,2-Dihydroxyethylazanium;propane-1-sulfonate
CID 140327010

Frequently Asked Questions

What is the IUPAC name of 1-amino-4,4-dihydroxybutane-2-sulfonic acid?
The IUPAC name of 1-amino-4,4-dihydroxybutane-2-sulfonic acid (CID 23505127) is 1-amino-4,4-dihydroxybutane-2-sulfonic acid.
What is the SMILES notation for 1-amino-4,4-dihydroxybutane-2-sulfonic acid?
The canonical SMILES for 1-amino-4,4-dihydroxybutane-2-sulfonic acid is NCC(CC(O)O)S(=O)(=O)O.
What is the InChIKey of 1-amino-4,4-dihydroxybutane-2-sulfonic acid?
The InChIKey is XKWKHILPDHUBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO5S/c5-2-3(1-4(6)7)11(8,9)10/h3-4,6-7H,1-2,5H2,(H,8,9,10).
What are the key properties of 1-amino-4,4-dihydroxybutane-2-sulfonic acid?
1-amino-4,4-dihydroxybutane-2-sulfonic acid has a molecular weight of 185.20 g/mol, XLogP of -2.10, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4,4-dihydroxybutane-2-sulfonic acid is sourced from PubChem (CID 23505127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).