2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid

C16H18N2O4 — CID 122083156

IUPAC2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(CCN1C(=O)c2ccccc2C1=O)C1CC1
InChIInChI=1S/C16H18N2O4/c1-10(16(21)22)17(11-6-7-11)8-9-18-14(19)12-4-2-3-5-13(12)15(18)20/h2-5,10-11H,6-9H2,1H3,(H,21,22)
InChIKeyWXPINCLOQVQFKQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.22
Rot. Bonds6

About 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid

2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid (PubChem CID 122083156) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid
PubChem CID122083156
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(CCN1C(=O)c2ccccc2C1=O)C1CC1
InChIInChI=1S/C16H18N2O4/c1-10(16(21)22)17(11-6-7-11)8-9-18-14(19)12-4-2-3-5-13(12)15(18)20/h2-5,10-11H,6-9H2,1H3,(H,21,22)
InChIKeyWXPINCLOQVQFKQ-UHFFFAOYSA-N
XLogP1.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.22
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-[cyclopropyl(3-phenylpropyl)amino]propanoic acid
CID 122083043
2-[cyclopropyl(propyl)amino]propanoic acid
CID 43270597
2-[cyclopropyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 122083006
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid
CID 119208715
2-[benzyl(cyclopropyl)amino]propanoic acid
CID 119134457
2-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]isoindole-1,3-dione
CID 18271977
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 62822311
2-[2-[methyl(piperidin-4-yl)amino]ethyl]isoindole-1,3-dione
CID 43607537
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl]isoindole-1,3-dione
CID 166009337
2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid
CID 122100535

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid (CID 122083156) is 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid is CC(C(=O)O)N(CCN1C(=O)c2ccccc2C1=O)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid?
The InChIKey is WXPINCLOQVQFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10(16(21)22)17(11-6-7-11)8-9-18-14(19)12-4-2-3-5-13(12)15(18)20/h2-5,10-11H,6-9H2,1H3,(H,21,22).
What are the key properties of 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid?
2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 122083156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).