2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

C36H61NO17S7 — CID 161083484

IUPAC2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
SMILESC=C(C)C(=O)NC(C)(C)CS(=O)(=O)O.O=C(CCS)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C28H46O13S6.C8H15NO4S/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47;1-6(2)7(10)9-8(3,4)5-14(11,12)13/h42-47H,1-20H2;1,5H2,2-4H3,(H,9,10)(H,11,12,13)
InChIKeyUGFBOWPOCJYIJS-UHFFFAOYSA-N
MW1004.34 g/mol
LogP2.50
Rot. Bonds32

About 2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate (PubChem CID 161083484) has the molecular formula C36H61NO17S7 and a molecular weight of 1004.34 g/mol. Its IUPAC name is 2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
PubChem CID161083484
Molecular FormulaC36H61NO17S7
Molecular Weight1004.34 g/mol
Exact Mass1003.20
IUPAC Name2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
SMILESC=C(C)C(=O)NC(C)(C)CS(=O)(=O)O.O=C(CCS)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C28H46O13S6.C8H15NO4S/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47;1-6(2)7(10)9-8(3,4)5-14(11,12)13/h42-47H,1-20H2;1,5H2,2-4H3,(H,9,10)(H,11,12,13)
InChIKeyUGFBOWPOCJYIJS-UHFFFAOYSA-N
XLogP2.50
TPSA250.50 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.34
LogP ≤ 52.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate with MolForge

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Related Compounds

[2-(4-sulfanylbut-1-en-2-yloxymethyl)-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 88922889
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate
CID 59248502
[2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate
CID 118214442
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 87127692
magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)
CID 122612533
[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate
CID 87208232
2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid
CID 54202940
[3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
CID 161492618
zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 158456148
[3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
CID 159691983
2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid
CID 3017743

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?
The IUPAC name of 2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate (CID 161083484) is 2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate.
What is the SMILES notation for 2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?
The canonical SMILES for 2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate is C=C(C)C(=O)NC(C)(C)CS(=O)(=O)O.O=C(CCS)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS.
What is the InChIKey of 2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?
The InChIKey is UGFBOWPOCJYIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O13S6.C8H15NO4S/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47;1-6(2)7(10)9-8(3,4)5-14(11,12)13/h42-47H,1-20H2;1,5H2,2-4H3,(H,9,10)(H,11,12,13).
What are the key properties of 2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?
2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate has a molecular weight of 1004.34 g/mol, XLogP of 2.50, 32 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate is sourced from PubChem (CID 161083484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).