(2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid

C16H22N2O3 — CID 61184377

IUPAC(2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-16(2,3)13(14(19)20)17-15(21)18-10-6-8-11-7-4-5-9-12(11)18/h4-5,7,9,13H,6,8,10H2,1-3H3,(H,17,21)(H,19,20)/t13-/m1/s1
InChIKeyHMDXHOWOIUHYQV-CYBMUJFWSA-N
MW290.36 g/mol
LogP2.65
Rot. Bonds2

About (2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid

(2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 61184377) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid
PubChem CID61184377
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-16(2,3)13(14(19)20)17-15(21)18-10-6-8-11-7-4-5-9-12(11)18/h4-5,7,9,13H,6,8,10H2,1-3H3,(H,17,21)(H,19,20)/t13-/m1/s1
InChIKeyHMDXHOWOIUHYQV-CYBMUJFWSA-N
XLogP2.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61184900
2-(3,4-dihydro-2H-quinoline-1-carbonylamino)butanoic acid
CID 61185072
2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,3-dimethylbutanoic acid
CID 116536652
4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid
CID 61184722
(2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid
CID 80757153
3-(3,4-dihydro-2H-quinoline-1-carbonylamino)-2-methylpropanoic acid
CID 62669562
3-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3-methylbutanoic acid
CID 64702390
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 70362593
N-(2-methyl-2-phenylpropyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 113213261
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
2-(3,4-dihydro-2H-quinoline-1-carbonylamino)benzoic acid
CID 21186078
N-cyclopropyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 113225655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid (CID 61184377) is (2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is HMDXHOWOIUHYQV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)13(14(19)20)17-15(21)18-10-6-8-11-7-4-5-9-12(11)18/h4-5,7,9,13H,6,8,10H2,1-3H3,(H,17,21)(H,19,20)/t13-/m1/s1.
What are the key properties of (2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61184377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).