3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid

C15H17N3O5 — CID 108872035

IUPAC3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid
SMILESCC(C)N1C(=O)c2ccc(NC(=O)NCCC(=O)O)cc2C1=O
InChIInChI=1S/C15H17N3O5/c1-8(2)18-13(21)10-4-3-9(7-11(10)14(18)22)17-15(23)16-6-5-12(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)(H2,16,17,23)
InChIKeyKMIBGWJWJBHZAX-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.29
Rot. Bonds5

About 3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid

3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid (PubChem CID 108872035) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid
PubChem CID108872035
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid
SMILESCC(C)N1C(=O)c2ccc(NC(=O)NCCC(=O)O)cc2C1=O
InChIInChI=1S/C15H17N3O5/c1-8(2)18-13(21)10-4-3-9(7-11(10)14(18)22)17-15(23)16-6-5-12(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)(H2,16,17,23)
InChIKeyKMIBGWJWJBHZAX-UHFFFAOYSA-N
XLogP1.29
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea
CID 108872082
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea
CID 108872079
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea
CID 108872359
2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid
CID 108872110
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
CID 108872274
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
CID 108872137
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
1-cyclohexyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872072
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methylbutyl)urea
CID 108873443
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-hydroxy-2-methylphenyl)urea
CID 108872104
1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872336

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid (CID 108872035) is 3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid is CC(C)N1C(=O)c2ccc(NC(=O)NCCC(=O)O)cc2C1=O.
What is the InChIKey of 3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid?
The InChIKey is KMIBGWJWJBHZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-8(2)18-13(21)10-4-3-9(7-11(10)14(18)22)17-15(23)16-6-5-12(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)(H2,16,17,23).
What are the key properties of 3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid?
3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid has a molecular weight of 319.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 108872035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).