(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid

C26H23NO6 — CID 70105500

IUPAC(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid
SMILESO=C(C[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc2c3c(oc2c1)CCCC3
InChIInChI=1S/C26H23NO6/c28-21(15-9-10-18-17-5-3-4-8-22(17)33-23(18)14-15)13-16(26(31)32)11-12-27-24(29)19-6-1-2-7-20(19)25(27)30/h1-2,6-7,9-10,14,16H,3-5,8,11-13H2,(H,31,32)/t16-/m0/s1
InChIKeyBGIZJEKJDGPLKG-INIZCTEOSA-N
MW445.47 g/mol
LogP4.27
Rot. Bonds7

About (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid

(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid (PubChem CID 70105500) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid
PubChem CID70105500
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid
SMILESO=C(C[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc2c3c(oc2c1)CCCC3
InChIInChI=1S/C26H23NO6/c28-21(15-9-10-18-17-5-3-4-8-22(17)33-23(18)14-15)13-16(26(31)32)11-12-27-24(29)19-6-1-2-7-20(19)25(27)30/h1-2,6-7,9-10,14,16H,3-5,8,11-13H2,(H,31,32)/t16-/m0/s1
InChIKeyBGIZJEKJDGPLKG-INIZCTEOSA-N
XLogP4.27
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 448384
CID 448384
CID 10649266
CID 10649266
CID 53320088
CID 53320088
CID 10531763
CID 10531763
CID 10575552
CID 10575552
CID 10789715
CID 10789715
CID 10791702
CID 10791702
CID 2950586
CID 2950586
CID 890786
CID 890786
CID 22322887
CID 22322887
CID 9978392
CID 9978392
CID 134133944
CID 134133944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid?
The IUPAC name of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid (CID 70105500) is (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid?
The canonical SMILES for (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid is O=C(C[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc2c3c(oc2c1)CCCC3.
What is the InChIKey of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid?
The InChIKey is BGIZJEKJDGPLKG-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23NO6/c28-21(15-9-10-18-17-5-3-4-8-22(17)33-23(18)14-15)13-16(26(31)32)11-12-27-24(29)19-6-1-2-7-20(19)25(27)30/h1-2,6-7,9-10,14,16H,3-5,8,11-13H2,(H,31,32)/t16-/m0/s1.
What are the key properties of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid?
(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid has a molecular weight of 445.47 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid is sourced from PubChem (CID 70105500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).