2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid

C21H42N2O7S — CID 58526093

IUPAC2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid
SMILESCCC(O)CC(CC(CC(O)CC)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)NC(C)(C)C
InChIInChI=1S/C21H42N2O7S/c1-8-16(24)11-14(18(26)22-20(3,4)5)10-15(12-17(25)9-2)19(27)23-21(6,7)13-31(28,29)30/h14-17,24-25H,8-13H2,1-7H3,(H,22,26)(H,23,27)(H,28,29,30)
InChIKeyRPHJNMTZOIEBHZ-UHFFFAOYSA-N
MW466.64 g/mol
LogP1.63
Rot. Bonds13

About 2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid

2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid (PubChem CID 58526093) has the molecular formula C21H42N2O7S and a molecular weight of 466.64 g/mol. Its IUPAC name is 2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid
PubChem CID58526093
Molecular FormulaC21H42N2O7S
Molecular Weight466.64 g/mol
Exact Mass466.27
IUPAC Name2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid
SMILESCCC(O)CC(CC(CC(O)CC)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)NC(C)(C)C
InChIInChI=1S/C21H42N2O7S/c1-8-16(24)11-14(18(26)22-20(3,4)5)10-15(12-17(25)9-2)19(27)23-21(6,7)13-31(28,29)30/h14-17,24-25H,8-13H2,1-7H3,(H,22,26)(H,23,27)(H,28,29,30)
InChIKeyRPHJNMTZOIEBHZ-UHFFFAOYSA-N
XLogP1.63
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776
2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 156681882
2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid
CID 170108778
2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
CID 159773219
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615
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
CID 101031809
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid
CID 147723036
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate
CID 159324513
methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 158726603
(4R)-2-ethyl-4-methyl-N,N'-bis(2-methylbutan-2-yl)pentanediamide
CID 90141607

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid (CID 58526093) is 2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid is CCC(O)CC(CC(CC(O)CC)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is RPHJNMTZOIEBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O7S/c1-8-16(24)11-14(18(26)22-20(3,4)5)10-15(12-17(25)9-2)19(27)23-21(6,7)13-31(28,29)30/h14-17,24-25H,8-13H2,1-7H3,(H,22,26)(H,23,27)(H,28,29,30).
What are the key properties of 2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid?
2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 466.64 g/mol, XLogP of 1.63, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 58526093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).