2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid

C22H22N2O5 — CID 120581186

IUPAC2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N(CC(=O)O)C(C)C)cc3C2=O)c1
InChIInChI=1S/C22H22N2O5/c1-12(2)23(11-19(25)26)20(27)15-7-8-16-17(10-15)22(29)24(21(16)28)18-9-13(3)5-6-14(18)4/h5-10,12H,11H2,1-4H3,(H,25,26)
InChIKeyPDVHRBVVYAXEBC-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.04
Rot. Bonds5

About 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid

2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid (PubChem CID 120581186) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid
PubChem CID120581186
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N(CC(=O)O)C(C)C)cc3C2=O)c1
InChIInChI=1S/C22H22N2O5/c1-12(2)23(11-19(25)26)20(27)15-7-8-16-17(10-15)22(29)24(21(16)28)18-9-13(3)5-6-14(18)4/h5-10,12H,11H2,1-4H3,(H,25,26)
InChIKeyPDVHRBVVYAXEBC-UHFFFAOYSA-N
XLogP3.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide
CID 46797351
2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 60830660
2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid
CID 119197950
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119504031
2-(2,5-dimethylphenyl)-N,N-bis(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 112767046
2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 119433889
2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 55161786
N-(2-amino-2-methylpropyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119630318
6,13-bis(2,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 1035548
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124484

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid (CID 120581186) is 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N(CC(=O)O)C(C)C)cc3C2=O)c1.
What is the InChIKey of 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid?
The InChIKey is PDVHRBVVYAXEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-12(2)23(11-19(25)26)20(27)15-7-8-16-17(10-15)22(29)24(21(16)28)18-9-13(3)5-6-14(18)4/h5-10,12H,11H2,1-4H3,(H,25,26).
What are the key properties of 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid?
2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid has a molecular weight of 394.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120581186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).