1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C16H28N2O3 — CID 77134934

IUPAC1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCC(C)(C)C(N)C(=O)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C16H28N2O3/c1-16(2,3)13(17)14(19)18-11-7-5-4-6-10(11)8-9-12(18)15(20)21/h10-13H,4-9,17H2,1-3H3,(H,20,21)
InChIKeyRXXVSQNGWVIVHX-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.99
Rot. Bonds2

About 1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 77134934) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID77134934
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCC(C)(C)C(N)C(=O)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C16H28N2O3/c1-16(2,3)13(17)14(19)18-11-7-5-4-6-10(11)8-9-12(18)15(20)21/h10-13H,4-9,17H2,1-3H3,(H,20,21)
InChIKeyRXXVSQNGWVIVHX-UHFFFAOYSA-N
XLogP1.99
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 58963045
1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469476
(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 81079520
1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 170530057
(2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one
CID 119788119
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-pentanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469665
(2R)-2-amino-1-(2,6-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928383
1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61174640
1-(3-methylbutylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471109

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 77134934) is 1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is CC(C)(C)C(N)C(=O)N1C(C(=O)O)CCC2CCCCC21.
What is the InChIKey of 1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is RXXVSQNGWVIVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-16(2,3)13(17)14(19)18-11-7-5-4-6-10(11)8-9-12(18)15(20)21/h10-13H,4-9,17H2,1-3H3,(H,20,21).
What are the key properties of 1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 77134934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).