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

C32H65NO6S — CID 91255615

IUPAC2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
SMILESCCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C23H46O2.C9H19NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14/h22H,4-21H2,1-3H3;7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14)
InChIKeyNXMKCSCTXNWSJR-UHFFFAOYSA-N
MW591.94 g/mol
LogP8.65
Rot. Bonds24

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

2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate (PubChem CID 91255615) has the molecular formula C32H65NO6S and a molecular weight of 591.94 g/mol. Its IUPAC name is 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate.

Molecular Properties

Compound Name2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
PubChem CID91255615
Molecular FormulaC32H65NO6S
Molecular Weight591.94 g/mol
Exact Mass591.45
IUPAC Name2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
SMILESCCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C23H46O2.C9H19NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14/h22H,4-21H2,1-3H3;7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14)
InChIKeyNXMKCSCTXNWSJR-UHFFFAOYSA-N
XLogP8.65
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.94
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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;2-phosphonooxyethyl 2-methylbutanoate
CID 159324513
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
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
2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 90223739
trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)
CID 158707566
butyl 2-methyloctanoate
CID 54180722
2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
CID 91120306

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate?
The IUPAC name of 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate (CID 91255615) is 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate.
What is the SMILES notation for 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate?
The canonical SMILES for 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate is CCC(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC.
What is the InChIKey of 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate?
The InChIKey is NXMKCSCTXNWSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2.C9H19NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14/h22H,4-21H2,1-3H3;7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14).
What are the key properties of 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate?
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate has a molecular weight of 591.94 g/mol, XLogP of 8.65, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate is sourced from PubChem (CID 91255615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).