(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid

C13H14N2O2 — CID 172529864

IUPAC(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc2cnccc2c1)C(=O)O
InChIInChI=1S/C13H14N2O2/c1-14-12(13(16)17)7-9-2-3-11-8-15-5-4-10(11)6-9/h2-6,8,12,14H,7H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyRKTIYXAGODOVMJ-LBPRGKRZSA-N
MW230.27 g/mol
LogP1.45
Rot. Bonds4

About (2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid

(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid (PubChem CID 172529864) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
PubChem CID172529864
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc2cnccc2c1)C(=O)O
InChIInChI=1S/C13H14N2O2/c1-14-12(13(16)17)7-9-2-3-11-8-15-5-4-10(11)6-9/h2-6,8,12,14H,7H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyRKTIYXAGODOVMJ-LBPRGKRZSA-N
XLogP1.45
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
CID 107038218
(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 69331358
(2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid
CID 162376820
2-isoquinolin-6-ylacetic acid
CID 19098542
2-(isoquinoline-6-carbonylamino)butanoic acid
CID 110485108
1-isoquinolin-6-ylpentane-2,4-dione
CID 159448998
2-(isoquinolin-6-ylmethylamino)-N-methylacetamide
CID 107037794
(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 57173897
3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid
CID 155128029
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
CID 158703446
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
CID 59075719

Frequently Asked Questions

What is the IUPAC name of (2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid (CID 172529864) is (2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid is CN[C@@H](Cc1ccc2cnccc2c1)C(=O)O.
What is the InChIKey of (2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid?
The InChIKey is RKTIYXAGODOVMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-14-12(13(16)17)7-9-2-3-11-8-15-5-4-10(11)6-9/h2-6,8,12,14H,7H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid?
(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid has a molecular weight of 230.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid is sourced from PubChem (CID 172529864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).