[methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate

C16H22N2O8 — CID 174244463

IUPAC[methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate
SMILESCN(OC(=O)CCOCCOCCN1C(=O)C=CC1=O)C(=O)CCC=O
InChIInChI=1S/C16H22N2O8/c1-17(13(20)3-2-8-19)26-16(23)6-9-24-11-12-25-10-7-18-14(21)4-5-15(18)22/h4-5,8H,2-3,6-7,9-12H2,1H3
InChIKeyNSLWPSWVPJLJMB-UHFFFAOYSA-N
MW370.36 g/mol
LogP-0.77
Rot. Bonds12

About [methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate

[methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate (PubChem CID 174244463) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate
PubChem CID174244463
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name[methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate
SMILESCN(OC(=O)CCOCCOCCN1C(=O)C=CC1=O)C(=O)CCC=O
InChIInChI=1S/C16H22N2O8/c1-17(13(20)3-2-8-19)26-16(23)6-9-24-11-12-25-10-7-18-14(21)4-5-15(18)22/h4-5,8H,2-3,6-7,9-12H2,1H3
InChIKeyNSLWPSWVPJLJMB-UHFFFAOYSA-N
XLogP-0.77
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 139443419
1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate
CID 178144150
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate
CID 77078335
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170899516
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078334
methane;1-[2-(2-methoxyethoxy)ethyl]pyrrole-2,5-dione
CID 158080299
3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]-N-methylpropanamide
CID 71127231
3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-ethylpropanamide
CID 144940675
1-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 177233739
1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;methane
CID 160561289
[methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate
CID 162740365
2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate
CID 53309109

Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate (CID 174244463) is [methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate is CN(OC(=O)CCOCCOCCN1C(=O)C=CC1=O)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate?
The InChIKey is NSLWPSWVPJLJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8/c1-17(13(20)3-2-8-19)26-16(23)6-9-24-11-12-25-10-7-18-14(21)4-5-15(18)22/h4-5,8H,2-3,6-7,9-12H2,1H3.
What are the key properties of [methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate?
[methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate has a molecular weight of 370.36 g/mol, XLogP of -0.77, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate is sourced from PubChem (CID 174244463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).