ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate

C17H20N2O7 — CID 57388177

IUPACethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)C(CC(N)=O)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C17H20N2O7/c1-2-26-17(25)12(8-14(18)22)19-15(23)6-10(16(19)24)5-9-3-4-11(20)7-13(9)21/h3-4,7,10,12,20-21H,2,5-6,8H2,1H3,(H2,18,22)
InChIKeyWVVFSOAQCMUTDQ-UHFFFAOYSA-N
MW364.35 g/mol
LogP-0.18
Rot. Bonds7

About ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate

ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 57388177) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate
PubChem CID57388177
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Nameethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)C(CC(N)=O)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C17H20N2O7/c1-2-26-17(25)12(8-14(18)22)19-15(23)6-10(16(19)24)5-9-3-4-11(20)7-13(9)21/h3-4,7,10,12,20-21H,2,5-6,8H2,1H3,(H2,18,22)
InChIKeyWVVFSOAQCMUTDQ-UHFFFAOYSA-N
XLogP-0.18
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate (CID 57388177) is ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate is CCOC(=O)C(CC(N)=O)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O.
What is the InChIKey of ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is WVVFSOAQCMUTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-2-26-17(25)12(8-14(18)22)19-15(23)6-10(16(19)24)5-9-3-4-11(20)7-13(9)21/h3-4,7,10,12,20-21H,2,5-6,8H2,1H3,(H2,18,22).
What are the key properties of ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate?
ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 364.35 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 57388177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).