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

C16H28N2O3 — CID 66469476

IUPAC1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCC(C)(N)CCC(=O)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C16H28N2O3/c1-16(2,17)10-9-14(19)18-12-6-4-3-5-11(12)7-8-13(18)15(20)21/h11-13H,3-10,17H2,1-2H3,(H,20,21)
InChIKeyNYWLZNOZDPNEAQ-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.14
Rot. Bonds4

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

1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66469476) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66469476
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCC(C)(N)CCC(=O)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C16H28N2O3/c1-16(2,17)10-9-14(19)18-12-6-4-3-5-11(12)7-8-13(18)15(20)21/h11-13H,3-10,17H2,1-2H3,(H,20,21)
InChIKeyNYWLZNOZDPNEAQ-UHFFFAOYSA-N
XLogP2.14
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66469476) is 1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is CC(C)(N)CCC(=O)N1C(C(=O)O)CCC2CCCCC21.
What is the InChIKey of 1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is NYWLZNOZDPNEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-16(2,17)10-9-14(19)18-12-6-4-3-5-11(12)7-8-13(18)15(20)21/h11-13H,3-10,17H2,1-2H3,(H,20,21).
What are the key properties of 1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(4-amino-4-methylpentanoyl)-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 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66469476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).