4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid

C20H21NO4 — CID 170555687

IUPAC4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid
SMILESCC(CC(Cc1ccccc1)n1c(O)c2ccccc2c1O)C(=O)O
InChIInChI=1S/C20H21NO4/c1-13(20(24)25)11-15(12-14-7-3-2-4-8-14)21-18(22)16-9-5-6-10-17(16)19(21)23/h2-10,13,15,22-23H,11-12H2,1H3,(H,24,25)
InChIKeyVXDWDMTZABWNRF-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.95
Rot. Bonds6

About 4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid

4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid (PubChem CID 170555687) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid
PubChem CID170555687
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid
SMILESCC(CC(Cc1ccccc1)n1c(O)c2ccccc2c1O)C(=O)O
InChIInChI=1S/C20H21NO4/c1-13(20(24)25)11-15(12-14-7-3-2-4-8-14)21-18(22)16-9-5-6-10-17(16)19(21)23/h2-10,13,15,22-23H,11-12H2,1H3,(H,24,25)
InChIKeyVXDWDMTZABWNRF-UHFFFAOYSA-N
XLogP3.95
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-[1,3-dihydroxy-2-[(1S)-1-phenylethyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184411
(E)-3-[1,3-dihydroxy-2-[(1R)-1-phenylethyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184412
Tert-butyl 2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate
CID 123251785
4,4,4-Trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid
CID 123361709
4,4,4-Trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid
CID 123430733
4-(1,3-Dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one
CID 123545873
2-Cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid
CID 123579537
2-Cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid
CID 123666426
Ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate
CID 123696340
Tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate
CID 123703240
2-Cyclopentyl-2-[4-[(4,7-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid
CID 123708772
Tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate
CID 123786695

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid?
The IUPAC name of 4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid (CID 170555687) is 4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for 4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for 4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid is CC(CC(Cc1ccccc1)n1c(O)c2ccccc2c1O)C(=O)O.
What is the InChIKey of 4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid?
The InChIKey is VXDWDMTZABWNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(20(24)25)11-15(12-14-7-3-2-4-8-14)21-18(22)16-9-5-6-10-17(16)19(21)23/h2-10,13,15,22-23H,11-12H2,1H3,(H,24,25).
What are the key properties of 4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid?
4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid has a molecular weight of 339.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 170555687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).