2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C14H18N2O4 — CID 106113689

IUPAC2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCOC(CN)C(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C14H18N2O4/c1-20-12(7-15)13(17)16-6-5-10-9(8-16)3-2-4-11(10)14(18)19/h2-4,12H,5-8,15H2,1H3,(H,18,19)
InChIKeyAOJBYVVTCPXJCD-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.24
Rot. Bonds4

About 2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 106113689) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID106113689
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCOC(CN)C(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C14H18N2O4/c1-20-12(7-15)13(17)16-6-5-10-9(8-16)3-2-4-11(10)14(18)19/h2-4,12H,5-8,15H2,1H3,(H,18,19)
InChIKeyAOJBYVVTCPXJCD-UHFFFAOYSA-N
XLogP0.24
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746258
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-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
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-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one
CID 114145002
2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 106113610
2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120988244

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 106113689) is 2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is COC(CN)C(=O)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is AOJBYVVTCPXJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-20-12(7-15)13(17)16-6-5-10-9(8-16)3-2-4-11(10)14(18)19/h2-4,12H,5-8,15H2,1H3,(H,18,19).
What are the key properties of 2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 106113689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).