diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate

C21H34N2O10 — CID 3104531

IUPACdiethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H34N2O10/c1-5-30-18(26)11-9-14(20(28)32-7-3)22-16(24)13-17(25)23-15(21(29)33-8-4)10-12-19(27)31-6-2/h14-15H,5-13H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyOIQAIMGTDUYHKW-UHFFFAOYSA-N
MW474.51 g/mol
LogP0.16
Rot. Bonds16

About diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate

diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate (PubChem CID 3104531) has the molecular formula C21H34N2O10 and a molecular weight of 474.51 g/mol. Its IUPAC name is diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate
PubChem CID3104531
Molecular FormulaC21H34N2O10
Molecular Weight474.51 g/mol
Exact Mass474.22
IUPAC Namediethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H34N2O10/c1-5-30-18(26)11-9-14(20(28)32-7-3)22-16(24)13-17(25)23-15(21(29)33-8-4)10-12-19(27)31-6-2/h14-15H,5-13H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyOIQAIMGTDUYHKW-UHFFFAOYSA-N
XLogP0.16
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-Bis-ethoxycarbonyl-propylcarbamoyl)-butyrylamino]-pentanedioic acid diethyl ester
CID 3104533
2-[5-(1,3-Bis-ethoxycarbonyl-propylcarbamoyl)-pentanoylamino]-pentanedioic acid diethyl ester
CID 3104534
2-[9-(1,3-Bis-ethoxycarbonyl-propylcarbamoyl)-nonanoylamino]-pentanedioic acid diethyl ester
CID 3104562
2-[3-(1,3-Bis-ethoxycarbonyl-propylcarbamoyl)-propionylamino]-pentanedioic acid diethyl ester
CID 3104532
2-[8-(1,3-Bis-ethoxycarbonyl-propylcarbamoyl)-octanoylamino]-pentanedioic acid diethyl ester
CID 3104561
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 44390852
diethyl N-palmitoylglutamate
CID 3035506
(S)-Diethyl 2-acetamidopentanedioate
CID 12258766
L-Glutamic acid, N-acetyl-, dimethyl ester
CID 11298902
L-Glutamic acid, N-(trifluoroacetyl)-, dibutyl ester
CID 14029271
N-Acetylglutamic acid diethyl ester
CID 12258765
4-Acetamido-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid
CID 57128648

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate (CID 3104531) is diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)CC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate?
The InChIKey is OIQAIMGTDUYHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O10/c1-5-30-18(26)11-9-14(20(28)32-7-3)22-16(24)13-17(25)23-15(21(29)33-8-4)10-12-19(27)31-6-2/h14-15H,5-13H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate?
diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate has a molecular weight of 474.51 g/mol, XLogP of 0.16, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate is sourced from PubChem (CID 3104531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).