3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid

C16H30N2O2 — CID 102728025

IUPAC3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(CN1CCC[C@H]2CCCC[C@H]21)C(=O)O
InChIInChI=1S/C16H30N2O2/c1-12(2)17-16(3,15(19)20)11-18-10-6-8-13-7-4-5-9-14(13)18/h12-14,17H,4-11H2,1-3H3,(H,19,20)/t13-,14-,16?/m1/s1
InChIKeySDYLAZPLSZZMRO-UIDSBSESSA-N
MW282.43 g/mol
LogP2.48
Rot. Bonds5

About 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid (PubChem CID 102728025) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid
PubChem CID102728025
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(CN1CCC[C@H]2CCCC[C@H]21)C(=O)O
InChIInChI=1S/C16H30N2O2/c1-12(2)17-16(3,15(19)20)11-18-10-6-8-13-7-4-5-9-14(13)18/h12-14,17H,4-11H2,1-3H3,(H,19,20)/t13-,14-,16?/m1/s1
InChIKeySDYLAZPLSZZMRO-UIDSBSESSA-N
XLogP2.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 104691653
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 102727949
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-ethylbutanoic acid
CID 62270681
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylpropanoic acid
CID 65324915
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid
CID 82750528
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol
CID 102725900
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 102728264
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate
CID 79620591
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,3-dimethyl-N-propylbutan-2-amine
CID 66454058
2-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 79801990
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylpropan-2-amine
CID 62487218
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-amino-2-methylpropan-2-ol
CID 102728937

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid (CID 102728025) is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid is CC(C)NC(C)(CN1CCC[C@H]2CCCC[C@H]21)C(=O)O.
What is the InChIKey of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid?
The InChIKey is SDYLAZPLSZZMRO-UIDSBSESSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-12(2)17-16(3,15(19)20)11-18-10-6-8-13-7-4-5-9-14(13)18/h12-14,17H,4-11H2,1-3H3,(H,19,20)/t13-,14-,16?/m1/s1.
What are the key properties of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid?
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid has a molecular weight of 282.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 102728025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).