3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid

C14H14N2O5 — CID 43353652

IUPAC3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
SMILESCC(O)C(NC(=O)c1cc2ccccc2c(=O)[nH]1)C(=O)O
InChIInChI=1S/C14H14N2O5/c1-7(17)11(14(20)21)16-13(19)10-6-8-4-2-3-5-9(8)12(18)15-10/h2-7,11,17H,1H3,(H,15,18)(H,16,19)(H,20,21)
InChIKeyPROOSMGVFGUFPX-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.09
Rot. Bonds4

About 3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid

3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid (PubChem CID 43353652) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
PubChem CID43353652
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
SMILESCC(O)C(NC(=O)c1cc2ccccc2c(=O)[nH]1)C(=O)O
InChIInChI=1S/C14H14N2O5/c1-7(17)11(14(20)21)16-13(19)10-6-8-4-2-3-5-9(8)12(18)15-10/h2-7,11,17H,1H3,(H,15,18)(H,16,19)(H,20,21)
InChIKeyPROOSMGVFGUFPX-UHFFFAOYSA-N
XLogP0.09
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid (CID 43353652) is 3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid is CC(O)C(NC(=O)c1cc2ccccc2c(=O)[nH]1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid?
The InChIKey is PROOSMGVFGUFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-7(17)11(14(20)21)16-13(19)10-6-8-4-2-3-5-9(8)12(18)15-10/h2-7,11,17H,1H3,(H,15,18)(H,16,19)(H,20,21).
What are the key properties of 3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid?
3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid has a molecular weight of 290.27 g/mol, XLogP of 0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43353652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).