4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate

C24H44N2O8 — CID 58785263

IUPAC4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate
SMILESCCC(C)NC(CC(=O)OCCCCCCOC(=O)CC(NC(C)CC)C(=O)OC)C(=O)OC
InChIInChI=1S/C24H44N2O8/c1-7-17(3)25-19(23(29)31-5)15-21(27)33-13-11-9-10-12-14-34-22(28)16-20(24(30)32-6)26-18(4)8-2/h17-20,25-26H,7-16H2,1-6H3
InChIKeyGKJSPHQENKINJY-UHFFFAOYSA-N
MW488.62 g/mol
LogP2.27
Rot. Bonds19

About 4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate

4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate (PubChem CID 58785263) has the molecular formula C24H44N2O8 and a molecular weight of 488.62 g/mol. Its IUPAC name is 4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate.

Molecular Properties

Compound Name4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate
PubChem CID58785263
Molecular FormulaC24H44N2O8
Molecular Weight488.62 g/mol
Exact Mass488.31
IUPAC Name4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate
SMILESCCC(C)NC(CC(=O)OCCCCCCOC(=O)CC(NC(C)CC)C(=O)OC)C(=O)OC
InChIInChI=1S/C24H44N2O8/c1-7-17(3)25-19(23(29)31-5)15-21(27)33-13-11-9-10-12-14-34-22(28)16-20(24(30)32-6)26-18(4)8-2/h17-20,25-26H,7-16H2,1-6H3
InChIKeyGKJSPHQENKINJY-UHFFFAOYSA-N
XLogP2.27
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Aspartic acid, N,N'-(2-methyl-1,5-pentanediyl)bis-, 1,1',4,4'-tetraethyl ester
CID 59677930
Aspartic acid, N,N'-(2-methyl-1,5-pentanediyl)bis-, tetraethyl ester
CID 44149873
Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetraethyl ester
CID 44145277
7,10-Dioxa-3,14-diazahexadecane-1,2,15,16-tetracarboxylic acid, 1,2,15,16-tetraethyl ester
CID 57350411
Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetrabutyl ester
CID 44149797
1,1',4,4'-Tetrabutyl N,N'-1,6-hexanediylbis[aspartate]
CID 73557357
Acetylcholine-aspartate
CID 118978162
2-[3-[[1,4-Bis(8-fluorooctoxy)-1,4-dioxobutan-2-yl]amino]propyl-dimethylazaniumyl]acetate
CID 20783172
2-[[4-Methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-trimethylazanium
CID 21057599
3-[[4-Methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium
CID 21057606
2-[2-(Dimethylamino)ethylamino]succinic acid bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) ester
CID 22630686
Diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate
CID 23381927

Frequently Asked Questions

What is the IUPAC name of 4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate?
The IUPAC name of 4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate (CID 58785263) is 4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate.
What is the SMILES notation for 4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate?
The canonical SMILES for 4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate is CCC(C)NC(CC(=O)OCCCCCCOC(=O)CC(NC(C)CC)C(=O)OC)C(=O)OC.
What is the InChIKey of 4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate?
The InChIKey is GKJSPHQENKINJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O8/c1-7-17(3)25-19(23(29)31-5)15-21(27)33-13-11-9-10-12-14-34-22(28)16-20(24(30)32-6)26-18(4)8-2/h17-20,25-26H,7-16H2,1-6H3.
What are the key properties of 4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate?
4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate has a molecular weight of 488.62 g/mol, XLogP of 2.27, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate is sourced from PubChem (CID 58785263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).