2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid

C12H13N3O2 — CID 22665645

IUPAC2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid
SMILESNc1nccc2cc(CC(N)C(=O)O)ccc12
InChIInChI=1S/C12H13N3O2/c13-10(12(16)17)6-7-1-2-9-8(5-7)3-4-15-11(9)14/h1-5,10H,6,13H2,(H2,14,15)(H,16,17)
InChIKeyVYOXWSYCVMFVEP-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.77
Rot. Bonds3

About 2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid

2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid (PubChem CID 22665645) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid
PubChem CID22665645
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid
SMILESNc1nccc2cc(CC(N)C(=O)O)ccc12
InChIInChI=1S/C12H13N3O2/c13-10(12(16)17)6-7-1-2-9-8(5-7)3-4-15-11(9)14/h1-5,10H,6,13H2,(H2,14,15)(H,16,17)
InChIKeyVYOXWSYCVMFVEP-UHFFFAOYSA-N
XLogP0.77
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid (CID 22665645) is 2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid is Nc1nccc2cc(CC(N)C(=O)O)ccc12.
What is the InChIKey of 2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid?
The InChIKey is VYOXWSYCVMFVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-10(12(16)17)6-7-1-2-9-8(5-7)3-4-15-11(9)14/h1-5,10H,6,13H2,(H2,14,15)(H,16,17).
What are the key properties of 2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid?
2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid has a molecular weight of 231.25 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-aminoisoquinolin-6-yl)propanoic acid is sourced from PubChem (CID 22665645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).