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

C16H28N2O3 — CID 107146655

IUPAC(2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N1CCC[C@H]2CCCC[C@H]21)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-2-3-9-13(15(19)20)17-16(21)18-11-6-8-12-7-4-5-10-14(12)18/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)/t12-,13+,14-/m1/s1
InChIKeyHZHHXMKAOUDVAT-HZSPNIEDSA-N
MW296.41 g/mol
LogP2.99
Rot. Bonds5

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

(2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid (PubChem CID 107146655) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid
PubChem CID107146655
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N1CCC[C@H]2CCCC[C@H]21)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-2-3-9-13(15(19)20)17-16(21)18-11-6-8-12-7-4-5-10-14(12)18/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)/t12-,13+,14-/m1/s1
InChIKeyHZHHXMKAOUDVAT-HZSPNIEDSA-N
XLogP2.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

N-[(2-methylcyclohexyl)carbamoyl]leucine
CID 4335343
N-[(4-methylpiperidin-1-yl)carbonyl]-D-leucine
CID 7692578
(2R,3S)-3-methyl-2-(3-(2-methylcyclohexyl)ureido)pentanoic acid
CID 17579798
1-(2,2,2-trifluoroethylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469900
1-(2,2-difluoroethylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 115408093
1-[2,2-difluoroethyl(methyl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 116316242
(2R)-2-cyclohexyl-2-[(4,4-difluoropiperidine-1-carbonyl)amino]acetic acid
CID 166295543
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25159411
(2S)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]propanoic acid
CID 53652331
(2S)-3-cyclohexyl-2-[(4-oxopiperidine-1-carbonyl)amino]propanoic acid
CID 53803772
(2S)-2-(piperidine-1-carbonylamino)-3-(4-pyrrolidin-1-ylcyclohexyl)propanoic acid
CID 53825632
(2S)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 57284625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid (CID 107146655) is (2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)N1CCC[C@H]2CCCC[C@H]21)C(=O)O.
What is the InChIKey of (2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid?
The InChIKey is HZHHXMKAOUDVAT-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-3-9-13(15(19)20)17-16(21)18-11-6-8-12-7-4-5-10-14(12)18/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)/t12-,13+,14-/m1/s1.
What are the key properties of (2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid?
(2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid has a molecular weight of 296.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 107146655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).