3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate

C28H50N4O11 — CID 167615062

IUPAC3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate
SMILESCC(=O)C(C)N.CCN(CC)CC.COC(=O)CCC(=O)NC(C)C(C)=O.COC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H11NO6.C9H15NO4.C6H15N.C4H9NO/c1-15-8(13)4-5-9(14)16-10-6(11)2-3-7(10)12;1-6(7(2)11)10-8(12)4-5-9(13)14-3;1-4-7(5-2)6-3;1-3(5)4(2)6/h2-5H2,1H3;6H,4-5H2,1-3H3,(H,10,12);4-6H2,1-3H3;3H,5H2,1-2H3
InChIKeyLPVLRKIYUKXUGE-UHFFFAOYSA-N
MW618.73 g/mol
LogP0.85
Rot. Bonds13

About 3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate

3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate (PubChem CID 167615062) has the molecular formula C28H50N4O11 and a molecular weight of 618.73 g/mol. Its IUPAC name is 3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate.

Molecular Properties

Compound Name3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate
PubChem CID167615062
Molecular FormulaC28H50N4O11
Molecular Weight618.73 g/mol
Exact Mass618.35
IUPAC Name3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate
SMILESCC(=O)C(C)N.CCN(CC)CC.COC(=O)CCC(=O)NC(C)C(C)=O.COC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H11NO6.C9H15NO4.C6H15N.C4H9NO/c1-15-8(13)4-5-9(14)16-10-6(11)2-3-7(10)12;1-6(7(2)11)10-8(12)4-5-9(13)14-3;1-4-7(5-2)6-3;1-3(5)4(2)6/h2-5H2,1H3;6H,4-5H2,1-3H3,(H,10,12);4-6H2,1-3H3;3H,5H2,1-2H3
InChIKeyLPVLRKIYUKXUGE-UHFFFAOYSA-N
XLogP0.85
TPSA208.78 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate
CID 88773797
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 129055813
methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate
CID 167666613
bis(2,5-dioxopyrrolidin-1-yl) 2-acetamidobutanedioate
CID 147117897
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate
CID 159591316
(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 170024756
(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1,2-diamino-1-oxohexan-3-yl]amino]-5-oxopentanoate
CID 88919145
methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate
CID 167554716
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127

Frequently Asked Questions

What is the IUPAC name of 3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate?
The IUPAC name of 3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate (CID 167615062) is 3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate.
What is the SMILES notation for 3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate?
The canonical SMILES for 3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate is CC(=O)C(C)N.CCN(CC)CC.COC(=O)CCC(=O)NC(C)C(C)=O.COC(=O)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate?
The InChIKey is LPVLRKIYUKXUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6.C9H15NO4.C6H15N.C4H9NO/c1-15-8(13)4-5-9(14)16-10-6(11)2-3-7(10)12;1-6(7(2)11)10-8(12)4-5-9(13)14-3;1-4-7(5-2)6-3;1-3(5)4(2)6/h2-5H2,1H3;6H,4-5H2,1-3H3,(H,10,12);4-6H2,1-3H3;3H,5H2,1-2H3.
What are the key properties of 3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate?
3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate has a molecular weight of 618.73 g/mol, XLogP of 0.85, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate is sourced from PubChem (CID 167615062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).