3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid

C22H24N4O6S — CID 22504245

IUPAC3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)C(CC(=O)O)NS(=O)(=O)c1ccc(N)cc1OCCc1cccc2ncccc12
InChIInChI=1S/C22H24N4O6S/c1-24-22(29)18(13-21(27)28)26-33(30,31)20-8-7-15(23)12-19(20)32-11-9-14-4-2-6-17-16(14)5-3-10-25-17/h2-8,10,12,18,26H,9,11,13,23H2,1H3,(H,24,29)(H,27,28)
InChIKeySXHKUFWUGPJFCF-UHFFFAOYSA-N
MW472.52 g/mol
LogP1.31
Rot. Bonds10

About 3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid

3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid (PubChem CID 22504245) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid
PubChem CID22504245
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)C(CC(=O)O)NS(=O)(=O)c1ccc(N)cc1OCCc1cccc2ncccc12
InChIInChI=1S/C22H24N4O6S/c1-24-22(29)18(13-21(27)28)26-33(30,31)20-8-7-15(23)12-19(20)32-11-9-14-4-2-6-17-16(14)5-3-10-25-17/h2-8,10,12,18,26H,9,11,13,23H2,1H3,(H,24,29)(H,27,28)
InChIKeySXHKUFWUGPJFCF-UHFFFAOYSA-N
XLogP1.31
TPSA160.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid
CID 22503995
(3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid
CID 10139954
3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid
CID 22504167
3-[[4-(methylcarbamoylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87952733
(3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 87952745
3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 10187714
tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 86588208
tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 86588227
tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate
CID 86588234
(2R)-4-hydroxy-2-(quinolin-5-ylsulfonylamino)butanoic acid
CID 104933783
(2S)-4-hydroxy-2-(quinolin-5-ylsulfonylamino)butanoic acid
CID 104934981
3-quinolin-5-ylpropanoic acid
CID 81224223

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid (CID 22504245) is 3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid is CNC(=O)C(CC(=O)O)NS(=O)(=O)c1ccc(N)cc1OCCc1cccc2ncccc12.
What is the InChIKey of 3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is SXHKUFWUGPJFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-24-22(29)18(13-21(27)28)26-33(30,31)20-8-7-15(23)12-19(20)32-11-9-14-4-2-6-17-16(14)5-3-10-25-17/h2-8,10,12,18,26H,9,11,13,23H2,1H3,(H,24,29)(H,27,28).
What are the key properties of 3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid?
3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 472.52 g/mol, XLogP of 1.31, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 22504245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).