2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid

C13H19NO4 — CID 54020574

IUPAC2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C13H19NO4/c1-7(2)10(13(17)18)14-11(15)8-5-3-4-6-9(8)12(14)16/h7,10,15-16H,3-6H2,1-2H3,(H,17,18)
InChIKeyKYQNDOZJVHVDNN-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.06
Rot. Bonds3

About 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid

2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid (PubChem CID 54020574) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
PubChem CID54020574
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C13H19NO4/c1-7(2)10(13(17)18)14-11(15)8-5-3-4-6-9(8)12(14)16/h7,10,15-16H,3-6H2,1-2H3,(H,17,18)
InChIKeyKYQNDOZJVHVDNN-UHFFFAOYSA-N
XLogP2.06
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842415
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
2-(4-Bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53721158
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53786577
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 53789761
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
2-(1-Sulfanylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53827900
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 53892664

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid (CID 54020574) is 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)n1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid?
The InChIKey is KYQNDOZJVHVDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7(2)10(13(17)18)14-11(15)8-5-3-4-6-9(8)12(14)16/h7,10,15-16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid?
2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 54020574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).