2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid

C18H24N2O6S — CID 120548755

IUPAC2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)NC(C(=O)O)C3CCCOC3)ccc21
InChIInChI=1S/C18H24N2O6S/c1-27(24,25)20-8-2-4-12-10-13(6-7-15(12)20)17(21)19-16(18(22)23)14-5-3-9-26-11-14/h6-7,10,14,16H,2-5,8-9,11H2,1H3,(H,19,21)(H,22,23)
InChIKeyWUOYZGHPHDCCOZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.01
Rot. Bonds5

About 2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid

2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548755) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548755
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)NC(C(=O)O)C3CCCOC3)ccc21
InChIInChI=1S/C18H24N2O6S/c1-27(24,25)20-8-2-4-12-10-13(6-7-15(12)20)17(21)19-16(18(22)23)14-5-3-9-26-11-14/h6-7,10,14,16H,2-5,8-9,11H2,1H3,(H,19,21)(H,22,23)
InChIKeyWUOYZGHPHDCCOZ-UHFFFAOYSA-N
XLogP1.01
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid with MolForge

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Related Compounds

(2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid
CID 129467688
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
4-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119228969
1-methylsulfonyl-N-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 51960249
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
2-[[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547529
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637
2-(oxan-3-yl)-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]acetic acid
CID 120548970
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769
4-methyl-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]pentanoic acid
CID 119203628
2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548414
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid (CID 120548755) is 2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid is CS(=O)(=O)N1CCCc2cc(C(=O)NC(C(=O)O)C3CCCOC3)ccc21.
What is the InChIKey of 2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is WUOYZGHPHDCCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-27(24,25)20-8-2-4-12-10-13(6-7-15(12)20)17(21)19-16(18(22)23)14-5-3-9-26-11-14/h6-7,10,14,16H,2-5,8-9,11H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid?
2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 396.47 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).