2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid

C30H60N2O5S — CID 126640971

IUPAC2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid
SMILESCC(C)C(C)(C)CC(C(=O)N(C)C)C(C)(C)C(C)(C)CC(C(=O)NC(C)(C)CS(=O)(=O)O)C(C)(C)C(C)C
InChIInChI=1S/C30H60N2O5S/c1-20(2)26(5,6)17-23(25(34)32(15)16)30(13,14)27(7,8)18-22(29(11,12)21(3)4)24(33)31-28(9,10)19-38(35,36)37/h20-23H,17-19H2,1-16H3,(H,31,33)(H,35,36,37)
InChIKeyVZDXOQMEGBUHEC-UHFFFAOYSA-N
MW560.89 g/mol
LogP6.29
Rot. Bonds14

About 2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid

2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid (PubChem CID 126640971) has the molecular formula C30H60N2O5S and a molecular weight of 560.89 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid
PubChem CID126640971
Molecular FormulaC30H60N2O5S
Molecular Weight560.89 g/mol
Exact Mass560.42
IUPAC Name2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid
SMILESCC(C)C(C)(C)CC(C(=O)N(C)C)C(C)(C)C(C)(C)CC(C(=O)NC(C)(C)CS(=O)(=O)O)C(C)(C)C(C)C
InChIInChI=1S/C30H60N2O5S/c1-20(2)26(5,6)17-23(25(34)32(15)16)30(13,14)27(7,8)18-22(29(11,12)21(3)4)24(33)31-28(9,10)19-38(35,36)37/h20-23H,17-19H2,1-16H3,(H,31,33)(H,35,36,37)
InChIKeyVZDXOQMEGBUHEC-UHFFFAOYSA-N
XLogP6.29
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.89
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
CID 159773219
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CID 102423776
2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 58526093
2-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-(2-methylbutan-2-yl)propanamide
CID 54950380
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
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2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
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CID 90223739
2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid
CID 101427005
2-methyl-2-[[8,9,9,9-tetrafluoro-8-(1,1,2,2,3,3,3-heptafluoropropoxy)-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]-2-[5,6,6,6-tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)-2,4-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]hexyl]nonanoyl]amino]propane-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid (CID 126640971) is 2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid is CC(C)C(C)(C)CC(C(=O)N(C)C)C(C)(C)C(C)(C)CC(C(=O)NC(C)(C)CS(=O)(=O)O)C(C)(C)C(C)C.
What is the InChIKey of 2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is VZDXOQMEGBUHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2O5S/c1-20(2)26(5,6)17-23(25(34)32(15)16)30(13,14)27(7,8)18-22(29(11,12)21(3)4)24(33)31-28(9,10)19-38(35,36)37/h20-23H,17-19H2,1-16H3,(H,31,33)(H,35,36,37).
What are the key properties of 2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid?
2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 560.89 g/mol, XLogP of 6.29, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 126640971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).