(2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid

C16H28N2O3 — CID 124670441

IUPAC(2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid
SMILESCCC[C@H](NCC(=O)N1CCC[C@H]2CCCC[C@H]21)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-2-6-13(16(20)21)17-11-15(19)18-10-5-8-12-7-3-4-9-14(12)18/h12-14,17H,2-11H2,1H3,(H,20,21)/t12-,13+,14-/m1/s1
InChIKeyCPKWGUMRLDGFFO-HZSPNIEDSA-N
MW296.41 g/mol
LogP2.01
Rot. Bonds6

About (2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid

(2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid (PubChem CID 124670441) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid
PubChem CID124670441
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid
SMILESCCC[C@H](NCC(=O)N1CCC[C@H]2CCCC[C@H]21)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-2-6-13(16(20)21)17-11-15(19)18-10-5-8-12-7-3-4-9-14(12)18/h12-14,17H,2-11H2,1H3,(H,20,21)/t12-,13+,14-/m1/s1
InChIKeyCPKWGUMRLDGFFO-HZSPNIEDSA-N
XLogP2.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]amino]-2-cyclopropylacetic acid
CID 62695624
(2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid
CID 107146655
1-(2-cyclopentylpyrrolidin-1-yl)-3-(ethylamino)butan-1-one
CID 62831470
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminopentan-1-one
CID 102726243
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914525
1-(2-cyclohexylpyrrolidin-1-yl)-3-(ethylamino)butan-1-one
CID 62837080
2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid
CID 61008209
(2R)-2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]amino]pentanoic acid
CID 93252644
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone
CID 81489176
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid
CID 82750338
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone
CID 97080390

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid (CID 124670441) is (2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid is CCC[C@H](NCC(=O)N1CCC[C@H]2CCCC[C@H]21)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid?
The InChIKey is CPKWGUMRLDGFFO-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-6-13(16(20)21)17-11-15(19)18-10-5-8-12-7-3-4-9-14(12)18/h12-14,17H,2-11H2,1H3,(H,20,21)/t12-,13+,14-/m1/s1.
What are the key properties of (2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid?
(2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid has a molecular weight of 296.41 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid is sourced from PubChem (CID 124670441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).