2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid

C20H21N3O2 — CID 22452934

IUPAC2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid
SMILESCCc1cc2ccccc2c(Nc2ccc(CC(N)C(=O)O)cc2)n1
InChIInChI=1S/C20H21N3O2/c1-2-15-12-14-5-3-4-6-17(14)19(22-15)23-16-9-7-13(8-10-16)11-18(21)20(24)25/h3-10,12,18H,2,11,21H2,1H3,(H,22,23)(H,24,25)
InChIKeyHWFGARDAHSELNM-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.50
Rot. Bonds6

About 2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid

2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid (PubChem CID 22452934) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid
PubChem CID22452934
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid
SMILESCCc1cc2ccccc2c(Nc2ccc(CC(N)C(=O)O)cc2)n1
InChIInChI=1S/C20H21N3O2/c1-2-15-12-14-5-3-4-6-17(14)19(22-15)23-16-9-7-13(8-10-16)11-18(21)20(24)25/h3-10,12,18H,2,11,21H2,1H3,(H,22,23)(H,24,25)
InChIKeyHWFGARDAHSELNM-UHFFFAOYSA-N
XLogP3.50
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid (CID 22452934) is 2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid is CCc1cc2ccccc2c(Nc2ccc(CC(N)C(=O)O)cc2)n1.
What is the InChIKey of 2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid?
The InChIKey is HWFGARDAHSELNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-15-12-14-5-3-4-6-17(14)19(22-15)23-16-9-7-13(8-10-16)11-18(21)20(24)25/h3-10,12,18H,2,11,21H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid?
2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid has a molecular weight of 335.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[(3-ethylisoquinolin-1-yl)amino]phenyl]propanoic acid is sourced from PubChem (CID 22452934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).