6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid

C19H38N2O7S — CID 90147296

IUPAC6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid
SMILESCNC(CCC(=O)C(C)(C)NCCOCCOCC(=O)C(C)(C)C)CS(=O)(=O)O
InChIInChI=1S/C19H38N2O7S/c1-18(2,3)17(23)13-28-12-11-27-10-9-21-19(4,5)16(22)8-7-15(20-6)14-29(24,25)26/h15,20-21H,7-14H2,1-6H3,(H,24,25,26)
InChIKeyJNSHPSHTTFRYCS-UHFFFAOYSA-N
MW438.59 g/mol
LogP0.83
Rot. Bonds16

About 6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid

6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid (PubChem CID 90147296) has the molecular formula C19H38N2O7S and a molecular weight of 438.59 g/mol. Its IUPAC name is 6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid.

Molecular Properties

Compound Name6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid
PubChem CID90147296
Molecular FormulaC19H38N2O7S
Molecular Weight438.59 g/mol
Exact Mass438.24
IUPAC Name6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid
SMILESCNC(CCC(=O)C(C)(C)NCCOCCOCC(=O)C(C)(C)C)CS(=O)(=O)O
InChIInChI=1S/C19H38N2O7S/c1-18(2,3)17(23)13-28-12-11-27-10-9-21-19(4,5)16(22)8-7-15(20-6)14-29(24,25)26/h15,20-21H,7-14H2,1-6H3,(H,24,25,26)
InChIKeyJNSHPSHTTFRYCS-UHFFFAOYSA-N
XLogP0.83
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid with MolForge

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Related Compounds

18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid
CID 167493444
1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione
CID 144539962
2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octane-1-sulfonic acid
CID 158834568
3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one
CID 169040434
16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid
CID 91466292
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,3-dimethylbutan-2-one
CID 113427120
3,3-dimethyl-1-[2-(propan-2-ylamino)ethoxy]butan-2-one
CID 155040585
1-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 59078266
2-[[2-methyl-4-[2-[2-[(2-methyl-3-oxopentan-2-yl)amino]ethoxy]ethoxy]-3-oxobutan-2-yl]amino]acetamide
CID 143937201
1-[4-methyl-3-oxo-4-[2-[2-(3,3,4-trimethyl-2-oxopentoxy)ethoxy]ethylamino]pentyl]pyrrole-2,5-dione
CID 155116665
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 157213065
1-[2-[2-(2-aminopropan-2-ylamino)ethoxy]ethoxy]-3,3,4-trimethylpentan-2-one
CID 167053489

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid?
The IUPAC name of 6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid (CID 90147296) is 6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid.
What is the SMILES notation for 6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid?
The canonical SMILES for 6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid is CNC(CCC(=O)C(C)(C)NCCOCCOCC(=O)C(C)(C)C)CS(=O)(=O)O.
What is the InChIKey of 6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid?
The InChIKey is JNSHPSHTTFRYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O7S/c1-18(2,3)17(23)13-28-12-11-27-10-9-21-19(4,5)16(22)8-7-15(20-6)14-29(24,25)26/h15,20-21H,7-14H2,1-6H3,(H,24,25,26).
What are the key properties of 6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid?
6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid has a molecular weight of 438.59 g/mol, XLogP of 0.83, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-6-methyl-2-(methylamino)-5-oxoheptane-1-sulfonic acid is sourced from PubChem (CID 90147296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).