(2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid

C18H17NO4 — CID 11981974

IUPAC(2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](C(=O)O)N1C(=O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C18H17NO4/c1-18(2,3)14(17(22)23)19-15(20)12-8-10-6-4-5-7-11(10)9-13(12)16(19)21/h4-9,14H,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyIYXOOISHQKKDQK-CQSZACIVSA-N
MW311.34 g/mol
LogP2.94
Rot. Bonds2

About (2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid

(2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid (PubChem CID 11981974) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid
PubChem CID11981974
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](C(=O)O)N1C(=O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C18H17NO4/c1-18(2,3)14(17(22)23)19-15(20)12-8-10-6-4-5-7-11(10)9-13(12)16(19)21/h4-9,14H,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyIYXOOISHQKKDQK-CQSZACIVSA-N
XLogP2.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.94
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-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid
CID 138968830
2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid
CID 24820778
(2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 139247299
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
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
5-amino-2-(1,3-dioxoisoindol-2-yl)-3,3,4,4-tetramethyl-5-oxopentanoic acid
CID 66678739
tetrakis((2R)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3,3-dimethylbutanoate);bis(rhodium(2+))
CID 172907659
3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 73309697
tetrakis((2S)-2-(1,3-dioxo-4,5,6,7-tetraphenylisoindol-2-yl)-3,3-dimethylbutanoate);bis(rhodium(2+))
CID 178189769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid (CID 11981974) is (2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](C(=O)O)N1C(=O)c2cc3ccccc3cc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid?
The InChIKey is IYXOOISHQKKDQK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17NO4/c1-18(2,3)14(17(22)23)19-15(20)12-8-10-6-4-5-7-11(10)9-13(12)16(19)21/h4-9,14H,1-3H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid?
(2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 11981974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).