3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid

C14H15NO3 — CID 82151708

IUPAC3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid
SMILESCC(C)C(C(=O)O)n1ccc2ccccc2c1=O
InChIInChI=1S/C14H15NO3/c1-9(2)12(14(17)18)15-8-7-10-5-3-4-6-11(10)13(15)16/h3-9,12H,1-2H3,(H,17,18)
InChIKeyXIINDPNUNTWTAW-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.28
Rot. Bonds3

About 3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid

3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid (PubChem CID 82151708) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid
PubChem CID82151708
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid
SMILESCC(C)C(C(=O)O)n1ccc2ccccc2c1=O
InChIInChI=1S/C14H15NO3/c1-9(2)12(14(17)18)15-8-7-10-5-3-4-6-11(10)13(15)16/h3-9,12H,1-2H3,(H,17,18)
InChIKeyXIINDPNUNTWTAW-UHFFFAOYSA-N
XLogP2.28
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-oxoisoquinolin-2-yl)propanenitrile
CID 13210714
(2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid
CID 39732832
2-[(2S)-2-aminopropyl]isoquinolin-1-one
CID 103934884
(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid
CID 59515709
3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide
CID 166265827
2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid
CID 82151667
(2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid
CID 93211301
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
CID 15860182
(2S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2-(1-oxoisoquinolin-2-yl)propanamide
CID 100742854
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid
CID 82063019
2-methyl-5-[[(2R)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]benzamide
CID 124883731
2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid
CID 82063030

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid (CID 82151708) is 3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid is CC(C)C(C(=O)O)n1ccc2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid?
The InChIKey is XIINDPNUNTWTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(2)12(14(17)18)15-8-7-10-5-3-4-6-11(10)13(15)16/h3-9,12H,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid?
3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid is sourced from PubChem (CID 82151708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).