4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid

C14H17NO5 — CID 174229254

IUPAC4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2c(cc1O)CN(C(=O)CC(C)C(=O)O)C2
InChIInChI=1S/C14H17NO5/c1-8(14(18)19)3-13(17)15-6-9-4-11(16)12(20-2)5-10(9)7-15/h4-5,8,16H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyWLDHIVPIZMDSHF-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.35
Rot. Bonds4

About 4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid

4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 174229254) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid
PubChem CID174229254
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2c(cc1O)CN(C(=O)CC(C)C(=O)O)C2
InChIInChI=1S/C14H17NO5/c1-8(14(18)19)3-13(17)15-6-9-4-11(16)12(20-2)5-10(9)7-15/h4-5,8,16H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyWLDHIVPIZMDSHF-UHFFFAOYSA-N
XLogP1.35
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242338
4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242331
4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242397
4-[5-[3-[[2-(3-carboxybutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242346
4-[5-[4-[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-4-yl]butoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242438
(2S)-4-[5-[3-[2-(3-carboxypropanoyl)-5-methoxythieno[2,3-b]pyridin-6-yl]oxypropoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 171422931
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-7-fluoro-6-methoxy-4-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 167241591
(2S)-4-[5-[3-[[7-bromo-2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 167241957
(2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 167240995
4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242412
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 167241600
(2S)-4-[5-[3-[[4-bromo-2-(3-carboxybutanoyl)-6-methoxy-3-methyl-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242323

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid (CID 174229254) is 4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid is COc1cc2c(cc1O)CN(C(=O)CC(C)C(=O)O)C2.
What is the InChIKey of 4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is WLDHIVPIZMDSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8(14(18)19)3-13(17)15-6-9-4-11(16)12(20-2)5-10(9)7-15/h4-5,8,16H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid?
4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 174229254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).