ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate

C27H51N3O8 — CID 18463239

IUPACditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate
SMILESCCOC(=O)C(C)N(CCNCC(=O)OC(C)(C)C)CCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H51N3O8/c1-12-35-23(33)19(2)30(15-13-28-18-22(32)37-26(6,7)8)16-14-29-20(24(34)38-27(9,10)11)17-21(31)36-25(3,4)5/h19-20,28-29H,12-18H2,1-11H3
InChIKeyKVIRFRFSZOQUGM-UHFFFAOYSA-N
MW545.72 g/mol
LogP2.20
Rot. Bonds15

About ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate

ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate (PubChem CID 18463239) has the molecular formula C27H51N3O8 and a molecular weight of 545.72 g/mol. Its IUPAC name is ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate
PubChem CID18463239
Molecular FormulaC27H51N3O8
Molecular Weight545.72 g/mol
Exact Mass545.37
IUPAC Nameditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate
SMILESCCOC(=O)C(C)N(CCNCC(=O)OC(C)(C)C)CCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H51N3O8/c1-12-35-23(33)19(2)30(15-13-28-18-22(32)37-26(6,7)8)16-14-29-20(24(34)38-27(9,10)11)17-21(31)36-25(3,4)5/h19-20,28-29H,12-18H2,1-11H3
InChIKeyKVIRFRFSZOQUGM-UHFFFAOYSA-N
XLogP2.20
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'-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
(2S,3R)-diethyl piperazine-2,3-dicarboxylate
CID 29924428
ditert-butyl (2S)-2-[[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]amino]butanedioate
CID 135021228
Acetylcholine-aspartate
CID 118978162
Diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate
CID 23381927
Dibutyl 2-piperazin-1-ylbutanedioate
CID 261347
Diethyl 2-[2-(aziridin-1-yl)ethylamino]butanedioate
CID 265340
Dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate
CID 588925
L-Aspartic acid, N-(N-acetylglycyl)-, dibutyl ester
CID 22216906

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate?
The IUPAC name of ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate (CID 18463239) is ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate?
The canonical SMILES for ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate is CCOC(=O)C(C)N(CCNCC(=O)OC(C)(C)C)CCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate?
The InChIKey is KVIRFRFSZOQUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O8/c1-12-35-23(33)19(2)30(15-13-28-18-22(32)37-26(6,7)8)16-14-29-20(24(34)38-27(9,10)11)17-21(31)36-25(3,4)5/h19-20,28-29H,12-18H2,1-11H3.
What are the key properties of ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate?
ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate has a molecular weight of 545.72 g/mol, XLogP of 2.20, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate is sourced from PubChem (CID 18463239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).