1-amino-3-oxobutane-2-sulfonic acid

C4H9NO4S — CID 18617870

IUPAC1-amino-3-oxobutane-2-sulfonic acid
SMILESCC(=O)C(CN)S(=O)(=O)O
InChIInChI=1S/C4H9NO4S/c1-3(6)4(2-5)10(7,8)9/h4H,2,5H2,1H3,(H,7,8,9)
InChIKeyMYUBFYSFIKGYSS-UHFFFAOYSA-N
MW167.19 g/mol
LogP-1.21
Rot. Bonds3

About 1-amino-3-oxobutane-2-sulfonic acid

1-amino-3-oxobutane-2-sulfonic acid (PubChem CID 18617870) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is 1-amino-3-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-oxobutane-2-sulfonic acid
PubChem CID18617870
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC Name1-amino-3-oxobutane-2-sulfonic acid
SMILESCC(=O)C(CN)S(=O)(=O)O
InChIInChI=1S/C4H9NO4S/c1-3(6)4(2-5)10(7,8)9/h4H,2,5H2,1H3,(H,7,8,9)
InChIKeyMYUBFYSFIKGYSS-UHFFFAOYSA-N
XLogP-1.21
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-1-(propan-2-ylamino)butane-2-sulfonic acid
CID 155236184
3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid
CID 19976077
1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid
CID 19926522
(2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid
CID 28766744
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
CID 129196410
potassium 1-aminopropane-2-sulfonic acid
CID 23077128
2-amino-1-hydroperoxyethanesulfonic acid
CID 164577721
4-amino-3-hydroxybutan-2-one
CID 22025309
(Z)-1-amino-3-oxoicos-11-ene-2-sulfonic acid
CID 87204303
1-amino-3-oxoicos-11-ene-2-sulfonic acid
CID 173088949

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-oxobutane-2-sulfonic acid?
The IUPAC name of 1-amino-3-oxobutane-2-sulfonic acid (CID 18617870) is 1-amino-3-oxobutane-2-sulfonic acid.
What is the SMILES notation for 1-amino-3-oxobutane-2-sulfonic acid?
The canonical SMILES for 1-amino-3-oxobutane-2-sulfonic acid is CC(=O)C(CN)S(=O)(=O)O.
What is the InChIKey of 1-amino-3-oxobutane-2-sulfonic acid?
The InChIKey is MYUBFYSFIKGYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S/c1-3(6)4(2-5)10(7,8)9/h4H,2,5H2,1H3,(H,7,8,9).
What are the key properties of 1-amino-3-oxobutane-2-sulfonic acid?
1-amino-3-oxobutane-2-sulfonic acid has a molecular weight of 167.19 g/mol, XLogP of -1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-oxobutane-2-sulfonic acid is sourced from PubChem (CID 18617870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).