butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione

C28H49N3O14 — CID 123250838

IUPACbutanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione
SMILESCCCC(=O)N(CC(=O)OCC)CC(=O)OCC.CCCC(=O)O.CCOC(=O)CNCC(=O)OCC.O=C1CCC(=O)N1O
InChIInChI=1S/C12H21NO5.C8H15NO4.C4H5NO3.C4H8O2/c1-4-7-10(14)13(8-11(15)17-5-2)9-12(16)18-6-3;1-3-12-7(10)5-9-6-8(11)13-4-2;6-3-1-2-4(7)5(3)8;1-2-3-4(5)6/h4-9H2,1-3H3;9H,3-6H2,1-2H3;8H,1-2H2;2-3H2,1H3,(H,5,6)
InChIKeyIKBBNTOSUPCWRA-UHFFFAOYSA-N
MW651.71 g/mol
LogP0.84
Rot. Bonds16

About butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione

butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione (PubChem CID 123250838) has the molecular formula C28H49N3O14 and a molecular weight of 651.71 g/mol. Its IUPAC name is butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Namebutanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione
PubChem CID123250838
Molecular FormulaC28H49N3O14
Molecular Weight651.71 g/mol
Exact Mass651.32
IUPAC Namebutanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione
SMILESCCCC(=O)N(CC(=O)OCC)CC(=O)OCC.CCCC(=O)O.CCOC(=O)CNCC(=O)OCC.O=C1CCC(=O)N1O
InChIInChI=1S/C12H21NO5.C8H15NO4.C4H5NO3.C4H8O2/c1-4-7-10(14)13(8-11(15)17-5-2)9-12(16)18-6-3;1-3-12-7(10)5-9-6-8(11)13-4-2;6-3-1-2-4(7)5(3)8;1-2-3-4(5)6/h4-9H2,1-3H3;9H,3-6H2,1-2H3;8H,1-2H2;2-3H2,1H3,(H,5,6)
InChIKeyIKBBNTOSUPCWRA-UHFFFAOYSA-N
XLogP0.84
TPSA232.45 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.71
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-ethylamino]acetate
CID 61021499
1-hydroxypyrrolidine-2,5-dione;tetradecanoic acid
CID 68586351
4-bromobutanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 23440073
ethyl 2-[ethyl(hexanoyl)amino]acetate
CID 61022826
ethyl 4-[ethyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
CID 54979582
6-aminohexanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 66780304
methyl 2-[ethoxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62953811
2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid
CID 118016859
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxypyrrolidine-2,5-dione;methane;3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 158244177
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl 2-[[2-[benzyl-[2-[benzyl-[2-[(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl]amino]-2-oxoethyl]amino]acetate
CID 10768459
2-[carboxymethyl-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]acetic acid
CID 63644812

Frequently Asked Questions

What is the IUPAC name of butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione (CID 123250838) is butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione is CCCC(=O)N(CC(=O)OCC)CC(=O)OCC.CCCC(=O)O.CCOC(=O)CNCC(=O)OCC.O=C1CCC(=O)N1O.
What is the InChIKey of butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione?
The InChIKey is IKBBNTOSUPCWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5.C8H15NO4.C4H5NO3.C4H8O2/c1-4-7-10(14)13(8-11(15)17-5-2)9-12(16)18-6-3;1-3-12-7(10)5-9-6-8(11)13-4-2;6-3-1-2-4(7)5(3)8;1-2-3-4(5)6/h4-9H2,1-3H3;9H,3-6H2,1-2H3;8H,1-2H2;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione?
butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione has a molecular weight of 651.71 g/mol, XLogP of 0.84, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;ethyl 2-[butanoyl-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 123250838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).