2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid

C13H23NO9S2 — CID 87837831

IUPAC2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=C(CCCS(=O)(=O)O)C(=O)O.C=CC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C7H13NO4S.C6H10O5S/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-5(6(7)8)3-2-4-12(9,10)11/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1-4H2,(H,7,8)(H,9,10,11)
InChIKeyCSOQKFDBIHFBFW-UHFFFAOYSA-N
MW401.46 g/mol
LogP0.25
Rot. Bonds9

About 2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid

2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 87837831) has the molecular formula C13H23NO9S2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID87837831
Molecular FormulaC13H23NO9S2
Molecular Weight401.46 g/mol
Exact Mass401.08
IUPAC Name2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=C(CCCS(=O)(=O)O)C(=O)O.C=CC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C7H13NO4S.C6H10O5S/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-5(6(7)8)3-2-4-12(9,10)11/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1-4H2,(H,7,8)(H,9,10,11)
InChIKeyCSOQKFDBIHFBFW-UHFFFAOYSA-N
XLogP0.25
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
2-methylidene-5-sulfopentanoic acid
CID 158153220
2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid
CID 91155152
deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175771055
3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 131740959
[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 154084381
2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
CID 175545779

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (CID 87837831) is 2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is C=C(CCCS(=O)(=O)O)C(=O)O.C=CC(=O)NC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is CSOQKFDBIHFBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C6H10O5S/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-5(6(7)8)3-2-4-12(9,10)11/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1-4H2,(H,7,8)(H,9,10,11).
What are the key properties of 2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 401.46 g/mol, XLogP of 0.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 87837831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).