2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid

C16H28N2O3 — CID 102727473

IUPAC2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H28N2O3/c1-12(2)10-17(11-15(19)20)16(21)18-9-5-7-13-6-3-4-8-14(13)18/h12-14H,3-11H2,1-2H3,(H,19,20)/t13-,14-/m1/s1
InChIKeyOYONWMLRUYPTCK-ZIAGYGMSSA-N
MW296.41 g/mol
LogP2.80
Rot. Bonds4

About 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid (PubChem CID 102727473) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid
PubChem CID102727473
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H28N2O3/c1-12(2)10-17(11-15(19)20)16(21)18-9-5-7-13-6-3-4-8-14(13)18/h12-14H,3-11H2,1-2H3,(H,19,20)/t13-,14-/m1/s1
InChIKeyOYONWMLRUYPTCK-ZIAGYGMSSA-N
XLogP2.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid with MolForge

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Related Compounds

2-[2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl(methyl)amino]acetic acid
CID 65319995
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 63065796
2-[[2-(methylcarbamoyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 63065974
2-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(propan-2-yl)amino]acetic acid
CID 82750454
2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 124678250
N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 115575763
2-cyclopentyl-N-ethyl-N-methylpyrrolidine-1-carboxamide
CID 116655257
3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid
CID 82749686
2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid
CID 61008209
2-[(4-acetylpiperazine-1-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63065252
2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-cyclopropylamino]acetic acid
CID 60834199
2-[(3-ethylpiperidine-1-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63064381

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid (CID 102727473) is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid?
The InChIKey is OYONWMLRUYPTCK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12(2)10-17(11-15(19)20)16(21)18-9-5-7-13-6-3-4-8-14(13)18/h12-14H,3-11H2,1-2H3,(H,19,20)/t13-,14-/m1/s1.
What are the key properties of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid?
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid has a molecular weight of 296.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 102727473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).