4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid

C17H21NO3 — CID 107472876

IUPAC4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid
SMILESC=C1c2ccccc2C(=O)N1CC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C17H21NO3/c1-11-13-7-5-6-8-14(13)15(19)18(11)10-12(16(20)21)9-17(2,3)4/h5-8,12H,1,9-10H2,2-4H3,(H,20,21)
InChIKeyUGBPGZSRIHIYIB-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.25
Rot. Bonds4

About 4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid

4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid (PubChem CID 107472876) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid
PubChem CID107472876
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid
SMILESC=C1c2ccccc2C(=O)N1CC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C17H21NO3/c1-11-13-7-5-6-8-14(13)15(19)18(11)10-12(16(20)21)9-17(2,3)4/h5-8,12H,1,9-10H2,2-4H3,(H,20,21)
InChIKeyUGBPGZSRIHIYIB-UHFFFAOYSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
2-(2-amino-2-phenylethyl)-3-methylideneisoindol-1-one
CID 63120879
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 834726
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide
CID 143782156
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid
CID 107472871
N-(3,3-dimethyl-1-phenylbutyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 55690067
2-(5-hydroxypentyl)-3-methylideneisoindol-1-one
CID 107319609
2-[(2-hydroxycyclohexyl)methyl]-3-methylideneisoindol-1-one
CID 64911476
tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
CID 127255651
2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]acetic acid
CID 119193158

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid (CID 107472876) is 4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid is C=C1c2ccccc2C(=O)N1CC(CC(C)(C)C)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid?
The InChIKey is UGBPGZSRIHIYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-13-7-5-6-8-14(13)15(19)18(11)10-12(16(20)21)9-17(2,3)4/h5-8,12H,1,9-10H2,2-4H3,(H,20,21).
What are the key properties of 4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid?
4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid is sourced from PubChem (CID 107472876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).