(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid

C13H18N2O2 — CID 142349412

IUPAC(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
SMILESN[C@H](CCN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C13H18N2O2/c14-12(13(16)17)6-8-15-7-5-10-3-1-2-4-11(10)9-15/h1-4,12H,5-9,14H2,(H,16,17)/t12-/m1/s1
InChIKeyKRKFEPBKIPLUQC-GFCCVEGCSA-N
MW234.30 g/mol
LogP0.85
Rot. Bonds4

About (2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid

(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid (PubChem CID 142349412) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
PubChem CID142349412
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
SMILESN[C@H](CCN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C13H18N2O2/c14-12(13(16)17)6-8-15-7-5-10-3-1-2-4-11(10)9-15/h1-4,12H,5-9,14H2,(H,16,17)/t12-/m1/s1
InChIKeyKRKFEPBKIPLUQC-GFCCVEGCSA-N
XLogP0.85
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
CID 55165611
(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 93302066
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 63028126
2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide
CID 63054697
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride
CID 119850141
7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid
CID 22662959
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029138
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
CID 120502990
methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 63028394

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
The IUPAC name of (2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid (CID 142349412) is (2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
The canonical SMILES for (2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid is N[C@H](CCN1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
The InChIKey is KRKFEPBKIPLUQC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-12(13(16)17)6-8-15-7-5-10-3-1-2-4-11(10)9-15/h1-4,12H,5-9,14H2,(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid has a molecular weight of 234.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid is sourced from PubChem (CID 142349412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).