2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide

C17H28N4O7S — CID 159986885

IUPAC2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(=O)NCNC(=O)C=C.C=CC(N)=O
InChIInChI=1S/C7H10N2O2.C7H13NO4S.C3H5NO/c1-3-6(10)8-5-9-7(11)4-2;1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-3(4)5/h3-4H,1-2,5H2,(H,8,10)(H,9,11);4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H2,4,5)
InChIKeyOGLJTYDTJRQVKB-UHFFFAOYSA-N
MW432.50 g/mol
LogP-0.84
Rot. Bonds9

About 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide

2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide (PubChem CID 159986885) has the molecular formula C17H28N4O7S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide
PubChem CID159986885
Molecular FormulaC17H28N4O7S
Molecular Weight432.50 g/mol
Exact Mass432.17
IUPAC Name2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(=O)NCNC(=O)C=C.C=CC(N)=O
InChIInChI=1S/C7H10N2O2.C7H13NO4S.C3H5NO/c1-3-6(10)8-5-9-7(11)4-2;1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-3(4)5/h3-4H,1-2,5H2,(H,8,10)(H,9,11);4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H2,4,5)
InChIKeyOGLJTYDTJRQVKB-UHFFFAOYSA-N
XLogP-0.84
TPSA184.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide?
The IUPAC name of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide (CID 159986885) is 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide?
The canonical SMILES for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide is C=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(=O)NCNC(=O)C=C.C=CC(N)=O.
What is the InChIKey of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide?
The InChIKey is OGLJTYDTJRQVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C7H13NO4S.C3H5NO/c1-3-6(10)8-5-9-7(11)4-2;1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-3(4)5/h3-4H,1-2,5H2,(H,8,10)(H,9,11);4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H2,4,5).
What are the key properties of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide?
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide has a molecular weight of 432.50 g/mol, XLogP of -0.84, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide is sourced from PubChem (CID 159986885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).