ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate

C17H31N3O6 — CID 91714358

IUPACethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate
SMILESCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCC
InChIInChI=1S/C17H31N3O6/c1-9-25-16(23)13(5)19(7)14(21)11(3)18(6)15(22)12(4)20(8)17(24)26-10-2/h11-13H,9-10H2,1-8H3
InChIKeyGQBWXSUIZCTZEU-UHFFFAOYSA-N
MW373.45 g/mol
LogP0.72
Rot. Bonds8

About ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate

ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate (PubChem CID 91714358) has the molecular formula C17H31N3O6 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate
PubChem CID91714358
Molecular FormulaC17H31N3O6
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Nameethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate
SMILESCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCC
InChIInChI=1S/C17H31N3O6/c1-9-25-16(23)13(5)19(7)14(21)11(3)18(6)15(22)12(4)20(8)17(24)26-10-2/h11-13H,9-10H2,1-8H3
InChIKeyGQBWXSUIZCTZEU-UHFFFAOYSA-N
XLogP0.72
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate?
The IUPAC name of ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate (CID 91714358) is ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate.
What is the SMILES notation for ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate?
The canonical SMILES for ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate is CCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate?
The InChIKey is GQBWXSUIZCTZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O6/c1-9-25-16(23)13(5)19(7)14(21)11(3)18(6)15(22)12(4)20(8)17(24)26-10-2/h11-13H,9-10H2,1-8H3.
What are the key properties of ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate?
ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate has a molecular weight of 373.45 g/mol, XLogP of 0.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[ethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91714358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).