(2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid

C26H23NO4 — CID 138968830

IUPAC(2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](C(=O)O)N1C(=O)c2c(-c3ccccc3)ccc(-c3ccccc3)c2C1=O
InChIInChI=1S/C26H23NO4/c1-26(2,3)22(25(30)31)27-23(28)20-18(16-10-6-4-7-11-16)14-15-19(21(20)24(27)29)17-12-8-5-9-13-17/h4-15,22H,1-3H3,(H,30,31)/t22-/m1/s1
InChIKeyQURLJGJBKPXJDH-JOCHJYFZSA-N
MW413.47 g/mol
LogP5.12
Rot. Bonds4

About (2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid

(2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid (PubChem CID 138968830) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid
PubChem CID138968830
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](C(=O)O)N1C(=O)c2c(-c3ccccc3)ccc(-c3ccccc3)c2C1=O
InChIInChI=1S/C26H23NO4/c1-26(2,3)22(25(30)31)27-23(28)20-18(16-10-6-4-7-11-16)14-15-19(21(20)24(27)29)17-12-8-5-9-13-17/h4-15,22H,1-3H3,(H,30,31)/t22-/m1/s1
InChIKeyQURLJGJBKPXJDH-JOCHJYFZSA-N
XLogP5.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid
CID 11981974
tetrakis((2S)-2-(1,3-dioxo-4,5,6,7-tetraphenylisoindol-2-yl)-3,3-dimethylbutanoate);bis(rhodium(2+))
CID 178189769
2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid
CID 24820778
3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 73309697
bis((2S)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);bis((2R)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);ethyl acetate;bis(rhodium)
CID 135850234
tetrakis((2R)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);ethyl acetate;bis(rhodium)
CID 91866937
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid
CID 63644472
4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid
CID 66678764
5-amino-2-(1,3-dioxoisoindol-2-yl)-3,3,4,4-tetramethyl-5-oxopentanoic acid
CID 66678739
(2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 139247299
tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate
CID 170920438
(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3,3-dimethylbutanoic acid
CID 132581960

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid (CID 138968830) is (2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](C(=O)O)N1C(=O)c2c(-c3ccccc3)ccc(-c3ccccc3)c2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid?
The InChIKey is QURLJGJBKPXJDH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23NO4/c1-26(2,3)22(25(30)31)27-23(28)20-18(16-10-6-4-7-11-16)14-15-19(21(20)24(27)29)17-12-8-5-9-13-17/h4-15,22H,1-3H3,(H,30,31)/t22-/m1/s1.
What are the key properties of (2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid?
(2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid has a molecular weight of 413.47 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 138968830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).