ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate

C15H16N4O5 — CID 43996615

IUPACethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H16N4O5/c1-2-24-12(20)8-17-15(23)14(22)16-7-11-9-5-3-4-6-10(9)13(21)19-18-11/h3-6H,2,7-8H2,1H3,(H,16,22)(H,17,23)(H,19,21)
InChIKeyBNULRWUVOXERND-UHFFFAOYSA-N
MW332.32 g/mol
LogP-0.78
Rot. Bonds5

About ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate

ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate (PubChem CID 43996615) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate
PubChem CID43996615
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Nameethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H16N4O5/c1-2-24-12(20)8-17-15(23)14(22)16-7-11-9-5-3-4-6-10(9)13(21)19-18-11/h3-6H,2,7-8H2,1H3,(H,16,22)(H,17,23)(H,19,21)
InChIKeyBNULRWUVOXERND-UHFFFAOYSA-N
XLogP-0.78
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate (CID 43996615) is ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate?
The InChIKey is BNULRWUVOXERND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-2-24-12(20)8-17-15(23)14(22)16-7-11-9-5-3-4-6-10(9)13(21)19-18-11/h3-6H,2,7-8H2,1H3,(H,16,22)(H,17,23)(H,19,21).
What are the key properties of ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate?
ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate has a molecular weight of 332.32 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate is sourced from PubChem (CID 43996615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).