1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid

C7H13NO4S — CID 174389116

IUPAC1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid
SMILESC=C(C)C(=O)C(C)(CN)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-5(2)6(9)7(3,4-8)13(10,11)12/h1,4,8H2,2-3H3,(H,10,11,12)
InChIKeyPYWCYLFNMOJNNF-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.26
Rot. Bonds4

About 1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid

1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid (PubChem CID 174389116) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid
PubChem CID174389116
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid
SMILESC=C(C)C(=O)C(C)(CN)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-5(2)6(9)7(3,4-8)13(10,11)12/h1,4,8H2,2-3H3,(H,10,11,12)
InChIKeyPYWCYLFNMOJNNF-UHFFFAOYSA-N
XLogP-0.26
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-methyl-2-sulfopropanoic acid
CID 20561416
2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide
CID 22495091
2,4-dimethyl-4-methylsulfonylpent-1-en-3-one
CID 115780896
4-amino-2,4-dimethylhept-1-en-3-one
CID 88989754
1-amino-3-hydroxy-2-methylpropane-2-sulfonic acid
CID 20539955
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
2-aminopropane-2-sulfonic acid
CID 18332427
4-ethoxy-2,4-dimethylpent-1-en-3-one
CID 116710261
2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid
CID 118670942
aminomethanol;2-methylprop-2-enoic acid
CID 122684678
2-aminoethane-1,1,1-trisulfonic acid;azane
CID 174764553
1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138

Frequently Asked Questions

What is the IUPAC name of 1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid?
The IUPAC name of 1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid (CID 174389116) is 1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid.
What is the SMILES notation for 1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid?
The canonical SMILES for 1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid is C=C(C)C(=O)C(C)(CN)S(=O)(=O)O.
What is the InChIKey of 1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid?
The InChIKey is PYWCYLFNMOJNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-5(2)6(9)7(3,4-8)13(10,11)12/h1,4,8H2,2-3H3,(H,10,11,12).
What are the key properties of 1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid?
1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid has a molecular weight of 207.25 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2,4-dimethyl-3-oxopent-4-ene-2-sulfonic acid is sourced from PubChem (CID 174389116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).