2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid

C15H14N2O4 — CID 79269969

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CCN1C(=O)c2ccccc2C1=O)CC(=O)O
InChIInChI=1S/C15H14N2O4/c1-2-7-16(10-13(18)19)8-9-17-14(20)11-5-3-4-6-12(11)15(17)21/h1,3-6H,7-10H2,(H,18,19)
InChIKeyBXQNKSCCEKMNGE-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.30
Rot. Bonds6

About 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid

2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid (PubChem CID 79269969) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid
PubChem CID79269969
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CCN1C(=O)c2ccccc2C1=O)CC(=O)O
InChIInChI=1S/C15H14N2O4/c1-2-7-16(10-13(18)19)8-9-17-14(20)11-5-3-4-6-12(11)15(17)21/h1,3-6H,7-10H2,(H,18,19)
InChIKeyBXQNKSCCEKMNGE-UHFFFAOYSA-N
XLogP0.30
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tetradec-13-ynylisoindole-1,3-dione
CID 175946537
2-hept-6-ynylisoindole-1,3-dione
CID 154098229
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
bis[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 134307088
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119197989
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 62822311
2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl]isoindole-1,3-dione
CID 166009337
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
CID 134509436
2-[2-(dioctylamino)ethyl]isoindole-1,3-dione
CID 170273237
7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile
CID 19811078

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid (CID 79269969) is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid is C#CCN(CCN1C(=O)c2ccccc2C1=O)CC(=O)O.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid?
The InChIKey is BXQNKSCCEKMNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-2-7-16(10-13(18)19)8-9-17-14(20)11-5-3-4-6-12(11)15(17)21/h1,3-6H,7-10H2,(H,18,19).
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid?
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid has a molecular weight of 286.29 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79269969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).