3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid

C22H22N2O5 — CID 119252450

IUPAC3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid
SMILESCC(C)C(C(=O)Nc1ccc(CCC(=O)O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N2O5/c1-13(2)19(24-21(28)16-5-3-4-6-17(16)22(24)29)20(27)23-15-10-7-14(8-11-15)9-12-18(25)26/h3-8,10-11,13,19H,9,12H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyDAPJNINKMOJWAS-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.96
Rot. Bonds7

About 3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid

3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid (PubChem CID 119252450) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid
PubChem CID119252450
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid
SMILESCC(C)C(C(=O)Nc1ccc(CCC(=O)O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N2O5/c1-13(2)19(24-21(28)16-5-3-4-6-17(16)22(24)29)20(27)23-15-10-7-14(8-11-15)9-12-18(25)26/h3-8,10-11,13,19H,9,12H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyDAPJNINKMOJWAS-UHFFFAOYSA-N
XLogP2.96
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-methylbutanamide
CID 680589
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978515
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide
CID 134124262
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978517
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]butanamide
CID 108760668
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-sulfamoylphenyl)butanamide
CID 1306467
propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate
CID 2789060
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9138146
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 2787122
N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55784633

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid (CID 119252450) is 3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid is CC(C)C(C(=O)Nc1ccc(CCC(=O)O)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid?
The InChIKey is DAPJNINKMOJWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13(2)19(24-21(28)16-5-3-4-6-17(16)22(24)29)20(27)23-15-10-7-14(8-11-15)9-12-18(25)26/h3-8,10-11,13,19H,9,12H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid?
3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid has a molecular weight of 394.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 119252450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).