(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid

C18H15NO5 — CID 102005725

IUPAC(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](CN2C(=O)c3ccccc3C2=O)C(=O)O)cc1
InChIInChI=1S/C18H15NO5/c1-24-12-8-6-11(7-9-12)15(18(22)23)10-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyMSEWENLMCILWQF-OAHLLOKOSA-N
MW325.32 g/mol
LogP2.16
Rot. Bonds5

About (2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid

(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid (PubChem CID 102005725) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
PubChem CID102005725
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](CN2C(=O)c3ccccc3C2=O)C(=O)O)cc1
InChIInChI=1S/C18H15NO5/c1-24-12-8-6-11(7-9-12)15(18(22)23)10-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyMSEWENLMCILWQF-OAHLLOKOSA-N
XLogP2.16
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid
CID 66599601
3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 3121010
methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate
CID 167019726
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
3-fluoro-2-(4-methoxyphenyl)propanoic acid
CID 20555403
3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid
CID 117245121
3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid
CID 10831354
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818
3-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100772662
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 101357423
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
2-[2-fluoro-2-(4-methoxyphenyl)sulfanylethyl]isoindole-1,3-dione
CID 11381960

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid (CID 102005725) is (2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid is COc1ccc([C@@H](CN2C(=O)c3ccccc3C2=O)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid?
The InChIKey is MSEWENLMCILWQF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15NO5/c1-24-12-8-6-11(7-9-12)15(18(22)23)10-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid?
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 102005725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).