2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid

C10H12N2O4 — CID 79283874

IUPAC2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C1CC(=O)N(C)C1=O
InChIInChI=1S/C10H12N2O4/c1-3-4-12(6-9(14)15)7-5-8(13)11(2)10(7)16/h1,7H,4-6H2,2H3,(H,14,15)
InChIKeyMDPBPFUAGVMDSF-UHFFFAOYSA-N
MW224.22 g/mol
LogP-1.24
Rot. Bonds4

About 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid

2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid (PubChem CID 79283874) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid
PubChem CID79283874
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C1CC(=O)N(C)C1=O
InChIInChI=1S/C10H12N2O4/c1-3-4-12(6-9(14)15)7-5-8(13)11(2)10(7)16/h1,7H,4-6H2,2H3,(H,14,15)
InChIKeyMDPBPFUAGVMDSF-UHFFFAOYSA-N
XLogP-1.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-1.24
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid (CID 79283874) is 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C1CC(=O)N(C)C1=O.
What is the InChIKey of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is MDPBPFUAGVMDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-3-4-12(6-9(14)15)7-5-8(13)11(2)10(7)16/h1,7H,4-6H2,2H3,(H,14,15).
What are the key properties of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid?
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 224.22 g/mol, XLogP of -1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).