2-amino-5,5-dihydroxypentane-1-sulfonic acid

C5H13NO5S — CID 139839793

IUPAC2-amino-5,5-dihydroxypentane-1-sulfonic acid
SMILESNC(CCC(O)O)CS(=O)(=O)O
InChIInChI=1S/C5H13NO5S/c6-4(1-2-5(7)8)3-12(9,10)11/h4-5,7-8H,1-3,6H2,(H,9,10,11)
InChIKeyZSLPJZJDSVSUKR-UHFFFAOYSA-N
MW199.23 g/mol
LogP-1.71
Rot. Bonds5

About 2-amino-5,5-dihydroxypentane-1-sulfonic acid

2-amino-5,5-dihydroxypentane-1-sulfonic acid (PubChem CID 139839793) has the molecular formula C5H13NO5S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-amino-5,5-dihydroxypentane-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-5,5-dihydroxypentane-1-sulfonic acid
PubChem CID139839793
Molecular FormulaC5H13NO5S
Molecular Weight199.23 g/mol
Exact Mass199.05
IUPAC Name2-amino-5,5-dihydroxypentane-1-sulfonic acid
SMILESNC(CCC(O)O)CS(=O)(=O)O
InChIInChI=1S/C5H13NO5S/c6-4(1-2-5(7)8)3-12(9,10)11/h4-5,7-8H,1-3,6H2,(H,9,10,11)
InChIKeyZSLPJZJDSVSUKR-UHFFFAOYSA-N
XLogP-1.71
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-1.71
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-amino-5,5-dihydroxypentane-1-sulfonic acid?
The IUPAC name of 2-amino-5,5-dihydroxypentane-1-sulfonic acid (CID 139839793) is 2-amino-5,5-dihydroxypentane-1-sulfonic acid.
What is the SMILES notation for 2-amino-5,5-dihydroxypentane-1-sulfonic acid?
The canonical SMILES for 2-amino-5,5-dihydroxypentane-1-sulfonic acid is NC(CCC(O)O)CS(=O)(=O)O.
What is the InChIKey of 2-amino-5,5-dihydroxypentane-1-sulfonic acid?
The InChIKey is ZSLPJZJDSVSUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO5S/c6-4(1-2-5(7)8)3-12(9,10)11/h4-5,7-8H,1-3,6H2,(H,9,10,11).
What are the key properties of 2-amino-5,5-dihydroxypentane-1-sulfonic acid?
2-amino-5,5-dihydroxypentane-1-sulfonic acid has a molecular weight of 199.23 g/mol, XLogP of -1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,5-dihydroxypentane-1-sulfonic acid is sourced from PubChem (CID 139839793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).