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

C13H19NO4 — CID 57110625

IUPAC4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C13H19NO4/c1-8(6-11(15)16)7-14-12(17)9-4-2-3-5-10(9)13(14)18/h8,17-18H,2-7H2,1H3,(H,15,16)
InChIKeyMVEPVONPKNTHHA-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.89
Rot. Bonds4

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

4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid (PubChem CID 57110625) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
PubChem CID57110625
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C13H19NO4/c1-8(6-11(15)16)7-14-12(17)9-4-2-3-5-10(9)13(14)18/h8,17-18H,2-7H2,1H3,(H,15,16)
InChIKeyMVEPVONPKNTHHA-UHFFFAOYSA-N
XLogP1.89
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.89
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-[[2-(Chloromethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53720873
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
[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-(2-Sulfanylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53803150
2-(1-Sulfanylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53827900

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid (CID 57110625) is 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid is CC(CC(=O)O)Cn1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid?
The InChIKey is MVEPVONPKNTHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(6-11(15)16)7-14-12(17)9-4-2-3-5-10(9)13(14)18/h8,17-18H,2-7H2,1H3,(H,15,16).
What are the key properties of 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid?
4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 57110625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).