(2S)-2-amino-3-isoquinolin-4-ylpropanoic acid

C12H12N2O2 — CID 103693021

IUPAC(2S)-2-amino-3-isoquinolin-4-ylpropanoic acid
SMILESN[C@@H](Cc1cncc2ccccc12)C(=O)O
InChIInChI=1S/C12H12N2O2/c13-11(12(15)16)5-9-7-14-6-8-3-1-2-4-10(8)9/h1-4,6-7,11H,5,13H2,(H,15,16)/t11-/m0/s1
InChIKeyHNFZGXCEZSJVQI-NSHDSACASA-N
MW216.24 g/mol
LogP1.19
Rot. Bonds3

About (2S)-2-amino-3-isoquinolin-4-ylpropanoic acid

(2S)-2-amino-3-isoquinolin-4-ylpropanoic acid (PubChem CID 103693021) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-2-amino-3-isoquinolin-4-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-isoquinolin-4-ylpropanoic acid
PubChem CID103693021
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(2S)-2-amino-3-isoquinolin-4-ylpropanoic acid
SMILESN[C@@H](Cc1cncc2ccccc12)C(=O)O
InChIInChI=1S/C12H12N2O2/c13-11(12(15)16)5-9-7-14-6-8-3-1-2-4-10(8)9/h1-4,6-7,11H,5,13H2,(H,15,16)/t11-/m0/s1
InChIKeyHNFZGXCEZSJVQI-NSHDSACASA-N
XLogP1.19
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-isoquinolin-4-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-isoquinolin-4-yl-2-phenylpropanoic acid
CID 81008724
2-acetamido-3-isoquinolin-4-ylpropanoic acid
CID 104504316
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-naphthalen-1-ylpropanoic acid
CID 161034514
(2R)-2-amino-3-(2-(131I)iodophenyl)propanoic acid
CID 10447189
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
2-amino-3-pyren-1-ylpropanoic acid
CID 53462380
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
2-amino-3-[2-(fluoromethyl)phenyl]propanoic acid
CID 18439515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-isoquinolin-4-ylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-isoquinolin-4-ylpropanoic acid (CID 103693021) is (2S)-2-amino-3-isoquinolin-4-ylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-isoquinolin-4-ylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-isoquinolin-4-ylpropanoic acid is N[C@@H](Cc1cncc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-isoquinolin-4-ylpropanoic acid?
The InChIKey is HNFZGXCEZSJVQI-NSHDSACASA-N. The full InChI is InChI=1S/C12H12N2O2/c13-11(12(15)16)5-9-7-14-6-8-3-1-2-4-10(8)9/h1-4,6-7,11H,5,13H2,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-isoquinolin-4-ylpropanoic acid?
(2S)-2-amino-3-isoquinolin-4-ylpropanoic acid has a molecular weight of 216.24 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-isoquinolin-4-ylpropanoic acid is sourced from PubChem (CID 103693021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).