1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid

C6H13NO5S — CID 174457152

IUPAC1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid
SMILESCCCC(CO)(C(N)=O)S(=O)(=O)O
InChIInChI=1S/C6H13NO5S/c1-2-3-6(4-8,5(7)9)13(10,11)12/h8H,2-4H2,1H3,(H2,7,9)(H,10,11,12)
InChIKeyDFBFEXZGONBXBD-UHFFFAOYSA-N
MW211.24 g/mol
LogP-1.11
Rot. Bonds5

About 1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid

1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid (PubChem CID 174457152) has the molecular formula C6H13NO5S and a molecular weight of 211.24 g/mol. Its IUPAC name is 1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid
PubChem CID174457152
Molecular FormulaC6H13NO5S
Molecular Weight211.24 g/mol
Exact Mass211.05
IUPAC Name1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid
SMILESCCCC(CO)(C(N)=O)S(=O)(=O)O
InChIInChI=1S/C6H13NO5S/c1-2-3-6(4-8,5(7)9)13(10,11)12/h8H,2-4H2,1H3,(H2,7,9)(H,10,11,12)
InChIKeyDFBFEXZGONBXBD-UHFFFAOYSA-N
XLogP-1.11
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-1.11
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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Related Compounds

3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid
CID 87115641
2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
CID 86744882
2-(2-hydroxyethyl)-2-propylpentanamide
CID 21402951
1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane
CID 121232507
[1-amino-2-(hydroxymethyl)-1-oxopentan-2-yl]phosphonic acid
CID 88816768
3-amino-2,2-dimethylhexane-3-sulfonic acid
CID 141155845
2-fluoro-2-methylpentanamide
CID 134346431
CID 170307340
CID 170307340
2-ethyl-2-propylpentanamide
CID 10352144
2-methylpentan-2-amine;sulfuric acid
CID 174200327
ethanesulfonic acid;urea
CID 159375044

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid?
The IUPAC name of 1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid (CID 174457152) is 1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid.
What is the SMILES notation for 1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid?
The canonical SMILES for 1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid is CCCC(CO)(C(N)=O)S(=O)(=O)O.
What is the InChIKey of 1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid?
The InChIKey is DFBFEXZGONBXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5S/c1-2-3-6(4-8,5(7)9)13(10,11)12/h8H,2-4H2,1H3,(H2,7,9)(H,10,11,12).
What are the key properties of 1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid?
1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid has a molecular weight of 211.24 g/mol, XLogP of -1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(hydroxymethyl)-1-oxopentane-2-sulfonic acid is sourced from PubChem (CID 174457152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).