4-amino-1-methoxy-1-oxobutane-2-sulfonic acid

C5H11NO5S — CID 129196410

IUPAC4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
SMILESCOC(=O)C(CCN)S(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-11-5(7)4(2-3-6)12(8,9)10/h4H,2-3,6H2,1H3,(H,8,9,10)
InChIKeyVHAVHYCRUVYYAU-UHFFFAOYSA-N
MW197.21 g/mol
LogP-1.24
Rot. Bonds4

About 4-amino-1-methoxy-1-oxobutane-2-sulfonic acid

4-amino-1-methoxy-1-oxobutane-2-sulfonic acid (PubChem CID 129196410) has the molecular formula C5H11NO5S and a molecular weight of 197.21 g/mol. Its IUPAC name is 4-amino-1-methoxy-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
PubChem CID129196410
Molecular FormulaC5H11NO5S
Molecular Weight197.21 g/mol
Exact Mass197.04
IUPAC Name4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
SMILESCOC(=O)C(CCN)S(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-11-5(7)4(2-3-6)12(8,9)10/h4H,2-3,6H2,1H3,(H,8,9,10)
InChIKeyVHAVHYCRUVYYAU-UHFFFAOYSA-N
XLogP-1.24
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid
CID 53247993
1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid
CID 11303077
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
methyl 2-ethylsulfonylbutanoate
CID 117037767
4-amino-2-methylsulfonylbutanoic acid
CID 64693404
4-amino-2-methylsulfonylbutanamide
CID 57014350
1-amino-3-oxobutane-2-sulfonic acid
CID 18617870
1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane
CID 174399118
methyl 4-amino-2-(difluoromethyl)butanoate
CID 105433282
4-amino-2-ethylsulfonylbutanoic acid
CID 64694447
(Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 132608635
3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
CID 21395618

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methoxy-1-oxobutane-2-sulfonic acid?
The IUPAC name of 4-amino-1-methoxy-1-oxobutane-2-sulfonic acid (CID 129196410) is 4-amino-1-methoxy-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 4-amino-1-methoxy-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 4-amino-1-methoxy-1-oxobutane-2-sulfonic acid is COC(=O)C(CCN)S(=O)(=O)O.
What is the InChIKey of 4-amino-1-methoxy-1-oxobutane-2-sulfonic acid?
The InChIKey is VHAVHYCRUVYYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5S/c1-11-5(7)4(2-3-6)12(8,9)10/h4H,2-3,6H2,1H3,(H,8,9,10).
What are the key properties of 4-amino-1-methoxy-1-oxobutane-2-sulfonic acid?
4-amino-1-methoxy-1-oxobutane-2-sulfonic acid has a molecular weight of 197.21 g/mol, XLogP of -1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methoxy-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 129196410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).