3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid

C13H18N2O2 — CID 84796972

IUPAC3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
SMILESCN1CCc2cccc(C(N)CC(=O)O)c2C1
InChIInChI=1S/C13H18N2O2/c1-15-6-5-9-3-2-4-10(11(9)8-15)12(14)7-13(16)17/h2-4,12H,5-8,14H2,1H3,(H,16,17)
InChIKeyQTPXHDCNWQJKDD-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.15
Rot. Bonds3

About 3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid

3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid (PubChem CID 84796972) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
PubChem CID84796972
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
SMILESCN1CCc2cccc(C(N)CC(=O)O)c2C1
InChIInChI=1S/C13H18N2O2/c1-15-6-5-9-3-2-4-10(11(9)8-15)12(14)7-13(16)17/h2-4,12H,5-8,14H2,1H3,(H,16,17)
InChIKeyQTPXHDCNWQJKDD-UHFFFAOYSA-N
XLogP1.15
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)ethanamine
CID 84771640
3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117413219
2-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propan-1-amine
CID 84778035
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid
CID 84686583
3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117444735
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299
3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid
CID 116983857
3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid
CID 117375732
2-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propan-2-ol
CID 105474711

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid?
The IUPAC name of 3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid (CID 84796972) is 3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid is CN1CCc2cccc(C(N)CC(=O)O)c2C1.
What is the InChIKey of 3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid?
The InChIKey is QTPXHDCNWQJKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15-6-5-9-3-2-4-10(11(9)8-15)12(14)7-13(16)17/h2-4,12H,5-8,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid?
3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid is sourced from PubChem (CID 84796972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).