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

C15H26N2O3 — CID 81079520

IUPAC1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCC(CN)CC(=O)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C15H26N2O3/c1-10(9-16)8-14(18)17-12-5-3-2-4-11(12)6-7-13(17)15(19)20/h10-13H,2-9,16H2,1H3,(H,19,20)
InChIKeyJXAMQTPPQDBHLF-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.61
Rot. Bonds4

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

1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 81079520) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID81079520
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCC(CN)CC(=O)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C15H26N2O3/c1-10(9-16)8-14(18)17-12-5-3-2-4-11(12)6-7-13(17)15(19)20/h10-13H,2-9,16H2,1H3,(H,19,20)
InChIKeyJXAMQTPPQDBHLF-UHFFFAOYSA-N
XLogP1.61
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-amino-3-methylbutanoyl)-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

1-pentanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469665
1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 79478817
1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469476
1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470882
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-amino-3-methylbutan-1-one
CID 81080546
1-(2-amino-3,3-dimethylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 77134934
1-(3-methylbutylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471109
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471933
1-(1-methoxypropan-2-ylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469898
(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116
1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61174640

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 81079520) is 1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is CC(CN)CC(=O)N1C(C(=O)O)CCC2CCCCC21.
What is the InChIKey of 1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is JXAMQTPPQDBHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-10(9-16)8-14(18)17-12-5-3-2-4-11(12)6-7-13(17)15(19)20/h10-13H,2-9,16H2,1H3,(H,19,20).
What are the key properties of 1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 81079520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).