(2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid

C18H17NO4 — CID 177469287

IUPAC(2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
SMILESCC[C@H](C(=O)O)c1ccc(N2Cc3cc(O)ccc3C2=O)cc1
InChIInChI=1S/C18H17NO4/c1-2-15(18(22)23)11-3-5-13(6-4-11)19-10-12-9-14(20)7-8-16(12)17(19)21/h3-9,15,20H,2,10H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyQPGGIPOUWQEYIL-HNNXBMFYSA-N
MW311.34 g/mol
LogP3.13
Rot. Bonds4

About (2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid

(2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid (PubChem CID 177469287) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
PubChem CID177469287
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
SMILESCC[C@H](C(=O)O)c1ccc(N2Cc3cc(O)ccc3C2=O)cc1
InChIInChI=1S/C18H17NO4/c1-2-15(18(22)23)11-3-5-13(6-4-11)19-10-12-9-14(20)7-8-16(12)17(19)21/h3-9,15,20H,2,10H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyQPGGIPOUWQEYIL-HNNXBMFYSA-N
XLogP3.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 56652366
butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 56652023
3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 163322451
2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631
5-bromo-2-(4-hydroxyphenyl)-3H-isoindol-1-one
CID 71427499
(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid
CID 92953781
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid
CID 51057193
5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one
CID 144618984
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
2-[4-(3-oxo-1H-isoindol-2-yl)phenoxy]propanoic acid
CID 71339265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
The IUPAC name of (2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid (CID 177469287) is (2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid.
What is the SMILES notation for (2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
The canonical SMILES for (2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid is CC[C@H](C(=O)O)c1ccc(N2Cc3cc(O)ccc3C2=O)cc1.
What is the InChIKey of (2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
The InChIKey is QPGGIPOUWQEYIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-15(18(22)23)11-3-5-13(6-4-11)19-10-12-9-14(20)7-8-16(12)17(19)21/h3-9,15,20H,2,10H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
(2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 177469287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).