2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid

C14H16N2O3 — CID 106536074

IUPAC2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1nccc2ccc(O)cc12)C(=O)O
InChIInChI=1S/C14H16N2O3/c1-8(2)12(14(18)19)16-13-11-7-10(17)4-3-9(11)5-6-15-13/h3-8,12,17H,1-2H3,(H,15,16)(H,18,19)
InChIKeyRZSAKSYDPXPWCX-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.46
Rot. Bonds4

About 2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid

2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid (PubChem CID 106536074) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid
PubChem CID106536074
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1nccc2ccc(O)cc12)C(=O)O
InChIInChI=1S/C14H16N2O3/c1-8(2)12(14(18)19)16-13-11-7-10(17)4-3-9(11)5-6-15-13/h3-8,12,17H,1-2H3,(H,15,16)(H,18,19)
InChIKeyRZSAKSYDPXPWCX-UHFFFAOYSA-N
XLogP2.46
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid (CID 106536074) is 2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid is CC(C)C(Nc1nccc2ccc(O)cc12)C(=O)O.
What is the InChIKey of 2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid?
The InChIKey is RZSAKSYDPXPWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-8(2)12(14(18)19)16-13-11-7-10(17)4-3-9(11)5-6-15-13/h3-8,12,17H,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid?
2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 106536074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).