3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid

C17H13NO7 — CID 13454083

IUPAC3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid
SMILESO=C(O)C(C(O)c1ccc(O)c(O)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO7/c19-11-6-5-8(7-12(11)20)14(21)13(17(24)25)18-15(22)9-3-1-2-4-10(9)16(18)23/h1-7,13-14,19-21H,(H,24,25)
InChIKeyGOARNQSMYSYKHQ-UHFFFAOYSA-N
MW343.29 g/mol
LogP0.88
Rot. Bonds4

About 3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid

3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid (PubChem CID 13454083) has the molecular formula C17H13NO7 and a molecular weight of 343.29 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid
PubChem CID13454083
Molecular FormulaC17H13NO7
Molecular Weight343.29 g/mol
Exact Mass343.07
IUPAC Name3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid
SMILESO=C(O)C(C(O)c1ccc(O)c(O)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO7/c19-11-6-5-8(7-12(11)20)14(21)13(17(24)25)18-15(22)9-3-1-2-4-10(9)16(18)23/h1-7,13-14,19-21H,(H,24,25)
InChIKeyGOARNQSMYSYKHQ-UHFFFAOYSA-N
XLogP0.88
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanamide
CID 101037296
sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
CID 173371497
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate
CID 102330547
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
2-[1-(3-bromo-4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 70152940
(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid
CID 15817127
(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid
CID 67594908
(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19205516

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid (CID 13454083) is 3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid is O=C(O)C(C(O)c1ccc(O)c(O)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid?
The InChIKey is GOARNQSMYSYKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO7/c19-11-6-5-8(7-12(11)20)14(21)13(17(24)25)18-15(22)9-3-1-2-4-10(9)16(18)23/h1-7,13-14,19-21H,(H,24,25).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid?
3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid has a molecular weight of 343.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 13454083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).