sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate

C21H42NNaO8S — CID 157195245

IUPACsodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
SMILESCCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)O.CCOC(=O)C(C)CC.[Na+]
InChIInChI=1S/C9H19NO4S.C7H14O2.C5H10O2.Na/c1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-4-6(3)7(8)9-5-2;1-3-4(2)5(6)7;/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);6H,4-5H2,1-3H3;4H,3H2,1-2H3,(H,6,7);/q;;;+1/p-1
InChIKeyGSMAXYYQRXZAHF-UHFFFAOYSA-M
MW491.62 g/mol
LogP0.19
Rot. Bonds10

About sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate

sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate (PubChem CID 157195245) has the molecular formula C21H42NNaO8S and a molecular weight of 491.62 g/mol. Its IUPAC name is sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
PubChem CID157195245
Molecular FormulaC21H42NNaO8S
Molecular Weight491.62 g/mol
Exact Mass491.25
IUPAC Namesodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
SMILESCCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)O.CCOC(=O)C(C)CC.[Na+]
InChIInChI=1S/C9H19NO4S.C7H14O2.C5H10O2.Na/c1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-4-6(3)7(8)9-5-2;1-3-4(2)5(6)7;/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);6H,4-5H2,1-3H3;4H,3H2,1-2H3,(H,6,7);/q;;;+1/p-1
InChIKeyGSMAXYYQRXZAHF-UHFFFAOYSA-M
XLogP0.19
TPSA149.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 158726603
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
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615
hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate
CID 158124213
ethane;ethyl 2-methylbutanoate
CID 144747106
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate
CID 159324513
benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 170532141
2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate
CID 59816977
potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 58819367
sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate
CID 59439707
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 64701267

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate?
The IUPAC name of sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate (CID 157195245) is sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate.
What is the SMILES notation for sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate?
The canonical SMILES for sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate is CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)O.CCOC(=O)C(C)CC.[Na+].
What is the InChIKey of sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate?
The InChIKey is GSMAXYYQRXZAHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO4S.C7H14O2.C5H10O2.Na/c1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-4-6(3)7(8)9-5-2;1-3-4(2)5(6)7;/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);6H,4-5H2,1-3H3;4H,3H2,1-2H3,(H,6,7);/q;;;+1/p-1.
What are the key properties of sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate?
sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate has a molecular weight of 491.62 g/mol, XLogP of 0.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate is sourced from PubChem (CID 157195245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).