diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate

C17H26N4O8 — CID 46833859

IUPACdiethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H26N4O8/c1-5-28-16(26)14(17(27)29-6-2)21-13(24)9-19-11(22)7-18-12(23)8-20-15(25)10(3)4/h14H,3,5-9H2,1-2,4H3,(H,18,23)(H,19,22)(H,20,25)(H,21,24)
InChIKeyZXZCZFIYMDQQON-UHFFFAOYSA-N
MW414.42 g/mol
LogP-2.48
Rot. Bonds12

About diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate

diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate (PubChem CID 46833859) has the molecular formula C17H26N4O8 and a molecular weight of 414.42 g/mol. Its IUPAC name is diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
PubChem CID46833859
Molecular FormulaC17H26N4O8
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Namediethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H26N4O8/c1-5-28-16(26)14(17(27)29-6-2)21-13(24)9-19-11(22)7-18-12(23)8-20-15(25)10(3)4/h14H,3,5-9H2,1-2,4H3,(H,18,23)(H,19,22)(H,20,25)(H,21,24)
InChIKeyZXZCZFIYMDQQON-UHFFFAOYSA-N
XLogP-2.48
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 5-2.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate (CID 46833859) is diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate is C=C(C)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
The InChIKey is ZXZCZFIYMDQQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O8/c1-5-28-16(26)14(17(27)29-6-2)21-13(24)9-19-11(22)7-18-12(23)8-20-15(25)10(3)4/h14H,3,5-9H2,1-2,4H3,(H,18,23)(H,19,22)(H,20,25)(H,21,24).
What are the key properties of diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate has a molecular weight of 414.42 g/mol, XLogP of -2.48, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate is sourced from PubChem (CID 46833859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).