(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid

C20H21NO6 — CID 92661058

IUPAC(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc([C@H](CC(=O)O)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-25-16-8-13(9-17(26-2)19(16)27-3)15(10-18(22)23)21-11-12-6-4-5-7-14(12)20(21)24/h4-9,15H,10-11H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyOJRNNKQXPNPTSI-HNNXBMFYSA-N
MW371.39 g/mol
LogP2.88
Rot. Bonds7

About (3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid

(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 92661058) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
PubChem CID92661058
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc([C@H](CC(=O)O)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-25-16-8-13(9-17(26-2)19(16)27-3)15(10-18(22)23)21-11-12-6-4-5-7-14(12)20(21)24/h4-9,15H,10-11H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyOJRNNKQXPNPTSI-HNNXBMFYSA-N
XLogP2.88
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 90712513
2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691189
2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691248
(3S)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691226
(3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691209
(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691170
N-[(3-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46278277
(3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691128
N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46278256
(3R)-N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691185
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid (CID 92661058) is (3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid is COc1cc([C@H](CC(=O)O)N2Cc3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of (3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The InChIKey is OJRNNKQXPNPTSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-25-16-8-13(9-17(26-2)19(16)27-3)15(10-18(22)23)21-11-12-6-4-5-7-14(12)20(21)24/h4-9,15H,10-11H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid?
(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 371.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 92661058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).