(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid

C22H17NO5 — CID 66624353

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid
SMILESCOc1ccc2cc([C@@](C)(C(=O)O)N3C(=O)c4ccccc4C3=O)ccc2c1
InChIInChI=1S/C22H17NO5/c1-22(21(26)27,23-19(24)17-5-3-4-6-18(17)20(23)25)15-9-7-14-12-16(28-2)10-8-13(14)11-15/h3-12H,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyBQHINIWNFPTQNA-QFIPXVFZSA-N
MW375.38 g/mol
LogP3.44
Rot. Bonds4

About (2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid

(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid (PubChem CID 66624353) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid
PubChem CID66624353
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid
SMILESCOc1ccc2cc([C@@](C)(C(=O)O)N3C(=O)c4ccccc4C3=O)ccc2c1
InChIInChI=1S/C22H17NO5/c1-22(21(26)27,23-19(24)17-5-3-4-6-18(17)20(23)25)15-9-7-14-12-16(28-2)10-8-13(14)11-15/h3-12H,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyBQHINIWNFPTQNA-QFIPXVFZSA-N
XLogP3.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.44
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

(2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenylpropanoic acid
CID 102370956
2-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-(4-methoxyphenyl)acetamide
CID 57300621
(1,3-dioxoisoindol-2-yl) 6-methoxynaphthalene-2-carboxylate
CID 122221274
2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
CID 175983167
3-(1,3-dioxoisoindol-2-yl)-2,2,3-trimethylbutanoic acid
CID 65266462
2-acetamido-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 63702147
2-[bis(4-methoxyphenyl)-phenylmethoxy]isoindole-1,3-dione
CID 134565945
2-(ethylamino)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 43753875
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
CID 101052171
2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
CID 157087503
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23827826
4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid (CID 66624353) is (2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid is COc1ccc2cc([C@@](C)(C(=O)O)N3C(=O)c4ccccc4C3=O)ccc2c1.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid?
The InChIKey is BQHINIWNFPTQNA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17NO5/c1-22(21(26)27,23-19(24)17-5-3-4-6-18(17)20(23)25)15-9-7-14-12-16(28-2)10-8-13(14)11-15/h3-12H,1-2H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid?
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid has a molecular weight of 375.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 66624353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).