1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid

C6H15NO4S — CID 87837544

IUPAC1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid
SMILESCCC(CO)(CCN)S(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c1-2-6(5-8,3-4-7)12(9,10)11/h8H,2-5,7H2,1H3,(H,9,10,11)
InChIKeyVYGXFMBMOIABBJ-UHFFFAOYSA-N
MW197.26 g/mol
LogP-0.64
Rot. Bonds5

About 1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid

1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid (PubChem CID 87837544) has the molecular formula C6H15NO4S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid
PubChem CID87837544
Molecular FormulaC6H15NO4S
Molecular Weight197.26 g/mol
Exact Mass197.07
IUPAC Name1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid
SMILESCCC(CO)(CCN)S(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c1-2-6(5-8,3-4-7)12(9,10)11/h8H,2-5,7H2,1H3,(H,9,10,11)
InChIKeyVYGXFMBMOIABBJ-UHFFFAOYSA-N
XLogP-0.64
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid?
The IUPAC name of 1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid (CID 87837544) is 1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid.
What is the SMILES notation for 1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid?
The canonical SMILES for 1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid is CCC(CO)(CCN)S(=O)(=O)O.
What is the InChIKey of 1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid?
The InChIKey is VYGXFMBMOIABBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO4S/c1-2-6(5-8,3-4-7)12(9,10)11/h8H,2-5,7H2,1H3,(H,9,10,11).
What are the key properties of 1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid?
1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid has a molecular weight of 197.26 g/mol, XLogP of -0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(hydroxymethyl)pentane-3-sulfonic acid is sourced from PubChem (CID 87837544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).