3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid

C13H14N2O4 — CID 60987323

IUPAC3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O4/c1-14(7-6-11(16)17)8-15-12(18)9-4-2-3-5-10(9)13(15)19/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyKSDJEPKKLRPYFP-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.65
Rot. Bonds5

About 3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid

3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid (PubChem CID 60987323) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid
PubChem CID60987323
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O4/c1-14(7-6-11(16)17)8-15-12(18)9-4-2-3-5-10(9)13(15)19/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyKSDJEPKKLRPYFP-UHFFFAOYSA-N
XLogP0.65
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.65
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

3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
N-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylacetamide
CID 12815728
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190371
5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoic acid
CID 15049038
3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid
CID 121012247
3-[2-(9H-fluoren-9-yl)ethyl-methylamino]propanoic acid
CID 69412355
2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl]isoindole-1,3-dione
CID 166009337
4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid
CID 119136436
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
methyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-methylcarbamate
CID 170984962
N-[2-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide;hydrochloride
CID 126460177
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 62822311

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid (CID 60987323) is 3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid?
The InChIKey is KSDJEPKKLRPYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-14(7-6-11(16)17)8-15-12(18)9-4-2-3-5-10(9)13(15)19/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid?
3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 60987323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).