methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate

C14H16N2O2 — CID 107037943

IUPACmethyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
SMILESCOC(=O)[C@H](C)NCc1ccc2cnccc2c1
InChIInChI=1S/C14H16N2O2/c1-10(14(17)18-2)16-8-11-3-4-13-9-15-6-5-12(13)7-11/h3-7,9-10,16H,8H2,1-2H3/t10-/m0/s1
InChIKeyZCUFGOFXFXZYDG-JTQLQIEISA-N
MW244.29 g/mol
LogP1.89
Rot. Bonds4

About methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate

methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate (PubChem CID 107037943) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
PubChem CID107037943
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
SMILESCOC(=O)[C@H](C)NCc1ccc2cnccc2c1
InChIInChI=1S/C14H16N2O2/c1-10(14(17)18-2)16-8-11-3-4-13-9-15-6-5-12(13)7-11/h3-7,9-10,16H,8H2,1-2H3/t10-/m0/s1
InChIKeyZCUFGOFXFXZYDG-JTQLQIEISA-N
XLogP1.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(naphthalen-2-ylmethylamino)propanoate
CID 60691147
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate
CID 158703448
2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
CID 107038218
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
2-(isoquinolin-6-ylmethylamino)-N-methylacetamide
CID 107037794
ethyl 2-(isoquinolin-6-ylmethylamino)acetate
CID 107038009
methyl 2-[(3-propan-2-yloxyphenyl)methylamino]propanoate
CID 54959179
methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate
CID 43723581
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843
(1S)-1-cyclopentyl-N-(isoquinolin-6-ylmethyl)ethanamine
CID 107038710

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate?
The IUPAC name of methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate (CID 107037943) is methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate is COC(=O)[C@H](C)NCc1ccc2cnccc2c1.
What is the InChIKey of methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate?
The InChIKey is ZCUFGOFXFXZYDG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10(14(17)18-2)16-8-11-3-4-13-9-15-6-5-12(13)7-11/h3-7,9-10,16H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate?
methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate has a molecular weight of 244.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate is sourced from PubChem (CID 107037943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).