3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid

C13H22N2O5S — CID 129175414

IUPAC3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid
SMILESC=C(C)C(=O)N(C)C(CCS(=O)(=O)O)N(C)C(=O)C(=C)C
InChIInChI=1S/C13H22N2O5S/c1-9(2)12(16)14(5)11(7-8-21(18,19)20)15(6)13(17)10(3)4/h11H,1,3,7-8H2,2,4-6H3,(H,18,19,20)
InChIKeyPIFBABJVVWTAIN-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.66
Rot. Bonds7

About 3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid

3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid (PubChem CID 129175414) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid
PubChem CID129175414
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid
SMILESC=C(C)C(=O)N(C)C(CCS(=O)(=O)O)N(C)C(=O)C(=C)C
InChIInChI=1S/C13H22N2O5S/c1-9(2)12(16)14(5)11(7-8-21(18,19)20)15(6)13(17)10(3)4/h11H,1,3,7-8H2,2,4-6H3,(H,18,19,20)
InChIKeyPIFBABJVVWTAIN-UHFFFAOYSA-N
XLogP0.66
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid
CID 54469633
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
2-methylprop-2-enamide;propane-1-sulfonic acid
CID 22719384
potassium;2-methylprop-2-enoate;propane-1-sulfonic acid
CID 175419913
azane;N,N,2-trimethylprop-2-enamide
CID 162327856
N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid
CID 174106634
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
N,2-dimethyl-N-(3-methylbuta-1,3-dien-2-yl)prop-2-enamide
CID 171556430
N-(1-aminoprop-2-enyl)-N,2-dimethylprop-2-enamide
CID 87537827
2-methyl-N-[2-[methyl(2-methylprop-2-enoyl)amino]propyl]prop-2-enamide
CID 174986038
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
N',N',2-trimethyl-N-prop-1-en-2-ylprop-2-enehydrazide
CID 15525104

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid (CID 129175414) is 3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid is C=C(C)C(=O)N(C)C(CCS(=O)(=O)O)N(C)C(=O)C(=C)C.
What is the InChIKey of 3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid?
The InChIKey is PIFBABJVVWTAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-9(2)12(16)14(5)11(7-8-21(18,19)20)15(6)13(17)10(3)4/h11H,1,3,7-8H2,2,4-6H3,(H,18,19,20).
What are the key properties of 3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid?
3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid has a molecular weight of 318.40 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 129175414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).