2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid

C13H15N3O3 — CID 82570847

IUPAC2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid
SMILESCc1cnc(NC(CO)C(=O)O)c2cccc(N)c12
InChIInChI=1S/C13H15N3O3/c1-7-5-15-12(16-10(6-17)13(18)19)8-3-2-4-9(14)11(7)8/h2-5,10,17H,6,14H2,1H3,(H,15,16)(H,18,19)
InChIKeyXEULWZPSVMCOTL-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.98
Rot. Bonds4

About 2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid

2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid (PubChem CID 82570847) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid
PubChem CID82570847
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid
SMILESCc1cnc(NC(CO)C(=O)O)c2cccc(N)c12
InChIInChI=1S/C13H15N3O3/c1-7-5-15-12(16-10(6-17)13(18)19)8-3-2-4-9(14)11(7)8/h2-5,10,17H,6,14H2,1H3,(H,15,16)(H,18,19)
InChIKeyXEULWZPSVMCOTL-UHFFFAOYSA-N
XLogP0.98
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid (CID 82570847) is 2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid is Cc1cnc(NC(CO)C(=O)O)c2cccc(N)c12.
What is the InChIKey of 2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid?
The InChIKey is XEULWZPSVMCOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7-5-15-12(16-10(6-17)13(18)19)8-3-2-4-9(14)11(7)8/h2-5,10,17H,6,14H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid?
2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 82570847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).