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

C17H19NO4 — CID 54207060

IUPAC3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C17H19NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-3,6-7,14,21-22H,4-5,8-10H2,(H,19,20)
InChIKeyPTFORYCTDSQVAL-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.84
Rot. Bonds4

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

3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid (PubChem CID 54207060) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid
PubChem CID54207060
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C17H19NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-3,6-7,14,21-22H,4-5,8-10H2,(H,19,20)
InChIKeyPTFORYCTDSQVAL-UHFFFAOYSA-N
XLogP2.84
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-Dihydroxypyrrol-1-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
CID 57183007
Tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate
CID 123786695
2-(2-Fluoro-1-phenylethyl)isoindole-1,3-diol
CID 123886213
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid
CID 123424096
2-[4-(4-Benzylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53659326
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanamide
CID 53664277
2-benzyl-1,3-dihydroxy-6,7-dihydro-4H-isoindol-5-one
CID 53666622
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
2-[4-(4-Phenylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53851834
2-[4-(4-Benzhydrylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53861849
3-(1-Hydroxyisoindol-2-yl)propanoic acid
CID 53902228
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-(4-hydroxyphenyl)propanoic acid
CID 53966006

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid?
The IUPAC name of 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid (CID 54207060) is 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)n1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid?
The InChIKey is PTFORYCTDSQVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-3,6-7,14,21-22H,4-5,8-10H2,(H,19,20).
What are the key properties of 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid?
3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 54207060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).