2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate

C16H34NO10PS — CID 159324513

IUPAC2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate
SMILESCCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCC(C)C(=O)OCCOP(=O)(O)O
InChIInChI=1S/C9H19NO4S.C7H15O6P/c1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-3-6(2)7(8)12-4-5-13-14(9,10)11/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);6H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyLEENIZMRACLNQR-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.50
Rot. Bonds11

About 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate

2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate (PubChem CID 159324513) has the molecular formula C16H34NO10PS and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate
PubChem CID159324513
Molecular FormulaC16H34NO10PS
Molecular Weight463.49 g/mol
Exact Mass463.16
IUPAC Name2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate
SMILESCCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCC(C)C(=O)OCCOP(=O)(O)O
InChIInChI=1S/C9H19NO4S.C7H15O6P/c1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-3-6(2)7(8)12-4-5-13-14(9,10)11/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);6H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyLEENIZMRACLNQR-UHFFFAOYSA-N
XLogP1.50
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615
2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate
CID 90784070
2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 90223739
2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776
sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 157195245
methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 158726603
2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 156681882
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid
CID 170108778
2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 58526093
2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid
CID 89351312
benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 170532141

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate?
The IUPAC name of 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate (CID 159324513) is 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate.
What is the SMILES notation for 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate?
The canonical SMILES for 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate is CCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCC(C)C(=O)OCCOP(=O)(O)O.
What is the InChIKey of 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate?
The InChIKey is LEENIZMRACLNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S.C7H15O6P/c1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-3-6(2)7(8)12-4-5-13-14(9,10)11/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);6H,3-5H2,1-2H3,(H2,9,10,11).
What are the key properties of 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate?
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate has a molecular weight of 463.49 g/mol, XLogP of 1.50, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate is sourced from PubChem (CID 159324513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).