2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid

C14H23NO9S2 — CID 123603449

IUPAC2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid
SMILESC=CC(=O)NC(C)(CS(=O)(=O)O)C(OC(=O)C(=C)C)C(CC)S(=O)(=O)O
InChIInChI=1S/C14H23NO9S2/c1-6-10(26(21,22)23)12(24-13(17)9(3)4)14(5,8-25(18,19)20)15-11(16)7-2/h7,10,12H,2-3,6,8H2,1,4-5H3,(H,15,16)(H,18,19,20)(H,21,22,23)
InChIKeyPBFIPBBMJKWLFG-UHFFFAOYSA-N
MW413.47 g/mol
LogP0.09
Rot. Bonds10

About 2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid

2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid (PubChem CID 123603449) has the molecular formula C14H23NO9S2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid
PubChem CID123603449
Molecular FormulaC14H23NO9S2
Molecular Weight413.47 g/mol
Exact Mass413.08
IUPAC Name2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid
SMILESC=CC(=O)NC(C)(CS(=O)(=O)O)C(OC(=O)C(=C)C)C(CC)S(=O)(=O)O
InChIInChI=1S/C14H23NO9S2/c1-6-10(26(21,22)23)12(24-13(17)9(3)4)14(5,8-25(18,19)20)15-11(16)7-2/h7,10,12H,2-3,6,8H2,1,4-5H3,(H,15,16)(H,18,19,20)(H,21,22,23)
InChIKeyPBFIPBBMJKWLFG-UHFFFAOYSA-N
XLogP0.09
TPSA164.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
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
5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
CID 174809959
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
[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
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 131740959
[3-methyl-3-(methylamino)pentan-2-yl] 2-methylprop-2-enoate
CID 91213887
3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid
CID 122583527

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid?
The IUPAC name of 2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid (CID 123603449) is 2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid.
What is the SMILES notation for 2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid?
The canonical SMILES for 2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid is C=CC(=O)NC(C)(CS(=O)(=O)O)C(OC(=O)C(=C)C)C(CC)S(=O)(=O)O.
What is the InChIKey of 2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid?
The InChIKey is PBFIPBBMJKWLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO9S2/c1-6-10(26(21,22)23)12(24-13(17)9(3)4)14(5,8-25(18,19)20)15-11(16)7-2/h7,10,12H,2-3,6,8H2,1,4-5H3,(H,15,16)(H,18,19,20)(H,21,22,23).
What are the key properties of 2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid?
2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid has a molecular weight of 413.47 g/mol, XLogP of 0.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid is sourced from PubChem (CID 123603449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).