2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C13H16N2O3 — CID 104558998

IUPAC2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESC[C@@H](N)C(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C13H16N2O3/c1-8(14)12(16)15-6-5-10-9(7-15)3-2-4-11(10)13(17)18/h2-4,8H,5-7,14H2,1H3,(H,17,18)/t8-/m1/s1
InChIKeyWHDUANSMXQAIMZ-MRVPVSSYSA-N
MW248.28 g/mol
LogP0.62
Rot. Bonds2

About 2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104558998) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104558998
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESC[C@@H](N)C(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C13H16N2O3/c1-8(14)12(16)15-6-5-10-9(7-15)3-2-4-11(10)13(17)18/h2-4,8H,5-7,14H2,1H3,(H,17,18)/t8-/m1/s1
InChIKeyWHDUANSMXQAIMZ-MRVPVSSYSA-N
XLogP0.62
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746255
2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 106113689
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746258
2-(but-3-yn-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114418454
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558992
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 119321626
2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104558998) is 2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is C[C@@H](N)C(=O)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is WHDUANSMXQAIMZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(14)12(16)15-6-5-10-9(7-15)3-2-4-11(10)13(17)18/h2-4,8H,5-7,14H2,1H3,(H,17,18)/t8-/m1/s1.
What are the key properties of 2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104558998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).