2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid

C22H45NO6S — CID 159773219

IUPAC2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
SMILESCC(C)CC(C(=O)NC(C)(C)CS(=O)(=O)O)C(C)C.CC(C)CC(C(=O)O)C(C)C
InChIInChI=1S/C13H27NO4S.C9H18O2/c1-9(2)7-11(10(3)4)12(15)14-13(5,6)8-19(16,17)18;1-6(2)5-8(7(3)4)9(10)11/h9-11H,7-8H2,1-6H3,(H,14,15)(H,16,17,18);6-8H,5H2,1-4H3,(H,10,11)
InChIKeyNGJUGKKAKUMDOD-UHFFFAOYSA-N
MW451.67 g/mol
LogP4.48
Rot. Bonds11

About 2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid

2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid (PubChem CID 159773219) has the molecular formula C22H45NO6S and a molecular weight of 451.67 g/mol. Its IUPAC name is 2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
PubChem CID159773219
Molecular FormulaC22H45NO6S
Molecular Weight451.67 g/mol
Exact Mass451.30
IUPAC Name2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
SMILESCC(C)CC(C(=O)NC(C)(C)CS(=O)(=O)O)C(C)C.CC(C)CC(C(=O)O)C(C)C
InChIInChI=1S/C13H27NO4S.C9H18O2/c1-9(2)7-11(10(3)4)12(15)14-13(5,6)8-19(16,17)18;1-6(2)5-8(7(3)4)9(10)11/h9-11H,7-8H2,1-6H3,(H,14,15)(H,16,17,18);6-8H,5H2,1-4H3,(H,10,11)
InChIKeyNGJUGKKAKUMDOD-UHFFFAOYSA-N
XLogP4.48
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.67
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
CID 163477693
2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid
CID 170108778
2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid
CID 147723036
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-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 58526093
(2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid
CID 56628753
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 156681882
N-(2-aminoethyl)-4-methyl-2-propan-2-ylpentanamide
CID 118593084
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615
N-(1-hydroxy-2-methylpropan-2-yl)-2-(methanesulfonamido)-4-methylpentanamide
CID 43500595

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid?
The IUPAC name of 2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid (CID 159773219) is 2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid.
What is the SMILES notation for 2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid?
The canonical SMILES for 2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid is CC(C)CC(C(=O)NC(C)(C)CS(=O)(=O)O)C(C)C.CC(C)CC(C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid?
The InChIKey is NGJUGKKAKUMDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4S.C9H18O2/c1-9(2)7-11(10(3)4)12(15)14-13(5,6)8-19(16,17)18;1-6(2)5-8(7(3)4)9(10)11/h9-11H,7-8H2,1-6H3,(H,14,15)(H,16,17,18);6-8H,5H2,1-4H3,(H,10,11).
What are the key properties of 2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid?
2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid has a molecular weight of 451.67 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid is sourced from PubChem (CID 159773219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).