2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid

C14H24N2O3 — CID 61265166

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid
SMILESCC(C)(NC(=O)N1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C14H24N2O3/c1-14(2,12(17)18)15-13(19)16-8-7-10-5-3-4-6-11(10)9-16/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyZGNWSJXCUKHICO-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.07
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid (PubChem CID 61265166) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid
PubChem CID61265166
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid
SMILESCC(C)(NC(=O)N1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C14H24N2O3/c1-14(2,12(17)18)15-13(19)16-8-7-10-5-3-4-6-11(10)9-16/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyZGNWSJXCUKHICO-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid
CID 62047614
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 135302075
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-2-methylpropanoic acid
CID 65320041
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone
CID 113220942
2-methyl-2-[(2-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61266922
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloro-2,2-dimethylpropan-1-one
CID 63680540
2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 130871463
2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid
CID 65223617
2-(8-azaspiro[4.5]decane-8-carbonylamino)-2-methylpropanoic acid
CID 63162162
2-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83199818

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid (CID 61265166) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid is CC(C)(NC(=O)N1CCC2CCCCC2C1)C(=O)O.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid?
The InChIKey is ZGNWSJXCUKHICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,12(17)18)15-13(19)16-8-7-10-5-3-4-6-11(10)9-16/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid has a molecular weight of 268.36 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 61265166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).