(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid

C16H28N2O3 — CID 61206521

IUPAC(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N1CCCC2CCCCC21)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-3-11(2)14(15(19)20)17-16(21)18-10-6-8-12-7-4-5-9-13(12)18/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)/t11?,12?,13?,14-/m0/s1
InChIKeyZAJMOVVKLNULMD-XOZUOACSSA-N
MW296.41 g/mol
LogP2.85
Rot. Bonds4

About (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid

(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid (PubChem CID 61206521) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid
PubChem CID61206521
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N1CCCC2CCCCC21)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-3-11(2)14(15(19)20)17-16(21)18-10-6-8-12-7-4-5-9-13(12)18/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)/t11?,12?,13?,14-/m0/s1
InChIKeyZAJMOVVKLNULMD-XOZUOACSSA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methylpentanoic acid
CID 61191277
2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid
CID 82750338
(2R)-2-cyclopentyl-N-[(2S)-1-methoxypropan-2-yl]pyrrolidine-1-carboxamide
CID 96559192
(2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid
CID 107146655
N-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599234
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one
CID 102726137
(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid
CID 63717544
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea
CID 66794806
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-4-methoxybutanoic acid
CID 65320187
(2S)-3-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]pentanoic acid
CID 103500332
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-2-methylpropanoic acid
CID 65319645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid (CID 61206521) is (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N1CCCC2CCCCC21)C(=O)O.
What is the InChIKey of (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid?
The InChIKey is ZAJMOVVKLNULMD-XOZUOACSSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-11(2)14(15(19)20)17-16(21)18-10-6-8-12-7-4-5-9-13(12)18/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)/t11?,12?,13?,14-/m0/s1.
What are the key properties of (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid?
(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid has a molecular weight of 296.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 61206521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).