2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C16H22N2O3 — CID 104558992

IUPAC2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCC(C)(C)NCC(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)17-9-14(19)18-8-7-12-11(10-18)5-4-6-13(12)15(20)21/h4-6,17H,7-10H2,1-3H3,(H,20,21)
InChIKeyDPBZOUQWAHTNJN-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.66
Rot. Bonds3

About 2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104558992) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104558992
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCC(C)(C)NCC(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)17-9-14(19)18-8-7-12-11(10-18)5-4-6-13(12)15(20)21/h4-6,17H,7-10H2,1-3H3,(H,20,21)
InChIKeyDPBZOUQWAHTNJN-UHFFFAOYSA-N
XLogP1.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557683
2-(tert-butylamino)-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
CID 79257456
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(2-butylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557666
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746255
2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136556446

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104558992) is 2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CC(C)(C)NCC(=O)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is DPBZOUQWAHTNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)17-9-14(19)18-8-7-12-11(10-18)5-4-6-13(12)15(20)21/h4-6,17H,7-10H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104558992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).