2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid

C15H21NO4S — CID 157401411

IUPAC2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
SMILESCC(C)(C[C@@H]1Cc2ccccc2N(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(2,14(17)18)9-11-8-12-6-4-5-7-13(12)16(10-11)21(3,19)20/h4-7,11H,8-10H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyBHKAFROYEYOBGW-NSHDSACASA-N
MW311.40 g/mol
LogP2.13
Rot. Bonds4

About 2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid

2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid (PubChem CID 157401411) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
PubChem CID157401411
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
SMILESCC(C)(C[C@@H]1Cc2ccccc2N(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(2,14(17)18)9-11-8-12-6-4-5-7-13(12)16(10-11)21(3,19)20/h4-7,11H,8-10H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyBHKAFROYEYOBGW-NSHDSACASA-N
XLogP2.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid with MolForge

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Related Compounds

ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 159380558
3-(3-amino-3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropanoic acid
CID 79621871
1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 3486672
2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
CID 134265868
1-(2-butylsulfanylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902458
3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107388774
1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126480885
N,N-dimethyl-1-[1-[2-(4-phenylphenyl)ethylsulfonyl]-3,4-dihydro-2H-quinolin-3-yl]methanamine
CID 18333060
1-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126662522
1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902475
1-(3-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3,3-dimethylbutan-1-one
CID 18735430

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid (CID 157401411) is 2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid is CC(C)(C[C@@H]1Cc2ccccc2N(S(C)(=O)=O)C1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?
The InChIKey is BHKAFROYEYOBGW-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,14(17)18)9-11-8-12-6-4-5-7-13(12)16(10-11)21(3,19)20/h4-7,11H,8-10H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?
2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid is sourced from PubChem (CID 157401411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).