2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid

C13H13N3O5 — CID 61265736

IUPAC2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)C(=O)O
InChIInChI=1S/C13H13N3O5/c1-13(2,11(19)20)16-12(21)14-6-3-4-7-8(5-6)10(18)15-9(7)17/h3-5H,1-2H3,(H,19,20)(H2,14,16,21)(H,15,17,18)
InChIKeyJUEQTNSYHKKIRA-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.55
Rot. Bonds3

About 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid

2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 61265736) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid
PubChem CID61265736
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)C(=O)O
InChIInChI=1S/C13H13N3O5/c1-13(2,11(19)20)16-12(21)14-6-3-4-7-8(5-6)10(18)15-9(7)17/h3-5H,1-2H3,(H,19,20)(H2,14,16,21)(H,15,17,18)
InChIKeyJUEQTNSYHKKIRA-UHFFFAOYSA-N
XLogP0.55
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid
CID 61192686
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62813765
2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine
CID 55068353
2-[(6-bromonaphthalen-2-yl)carbamoylamino]-2-methylpropanoic acid
CID 81266952
1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096392
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate
CID 59414698
1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea
CID 10134845
phenyl N-(1,3-dioxoisoindol-5-yl)carbamate
CID 60669008
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea
CID 91348312
2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
2-methyl-2-[(4-propylphenyl)carbamoylamino]propanoic acid
CID 61265165

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid (CID 61265736) is 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid is CC(C)(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)C(=O)O.
What is the InChIKey of 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is JUEQTNSYHKKIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-13(2,11(19)20)16-12(21)14-6-3-4-7-8(5-6)10(18)15-9(7)17/h3-5H,1-2H3,(H,19,20)(H2,14,16,21)(H,15,17,18).
What are the key properties of 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid?
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 291.26 g/mol, XLogP of 0.55, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 61265736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).