2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid

C13H18N4O7 — CID 170091844

IUPAC2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid
SMILESO=CCNC(=O)CNC(=O)C(CNCC(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C13H18N4O7/c18-4-3-15-9(19)6-16-13(24)8(5-14-7-12(22)23)17-10(20)1-2-11(17)21/h4,8,14H,1-3,5-7H2,(H,15,19)(H,16,24)(H,22,23)
InChIKeyNADJHBWFBRVUOL-UHFFFAOYSA-N
MW342.31 g/mol
LogP-3.39
Rot. Bonds10

About 2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid

2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid (PubChem CID 170091844) has the molecular formula C13H18N4O7 and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid
PubChem CID170091844
Molecular FormulaC13H18N4O7
Molecular Weight342.31 g/mol
Exact Mass342.12
IUPAC Name2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid
SMILESO=CCNC(=O)CNC(=O)C(CNCC(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C13H18N4O7/c18-4-3-15-9(19)6-16-13(24)8(5-14-7-12(22)23)17-10(20)1-2-11(17)21/h4,8,14H,1-3,5-7H2,(H,15,19)(H,16,24)(H,22,23)
InChIKeyNADJHBWFBRVUOL-UHFFFAOYSA-N
XLogP-3.39
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 5-3.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid (CID 170091844) is 2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid is O=CCNC(=O)CNC(=O)C(CNCC(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid?
The InChIKey is NADJHBWFBRVUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O7/c18-4-3-15-9(19)6-16-13(24)8(5-14-7-12(22)23)17-10(20)1-2-11(17)21/h4,8,14H,1-3,5-7H2,(H,15,19)(H,16,24)(H,22,23).
What are the key properties of 2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid?
2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid has a molecular weight of 342.31 g/mol, XLogP of -3.39, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]acetic acid is sourced from PubChem (CID 170091844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).