methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C11H21N3O4 — CID 11129018

IUPACmethyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C\NCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O4/c1-11(2,3)18-10(16)14-8(9(15)17-4)7-13-6-5-12/h7,13H,5-6,12H2,1-4H3,(H,14,16)/b8-7+
InChIKeyHAAWWUNEAUAYQA-BQYQJAHWSA-N
MW259.31 g/mol
LogP0.07
Rot. Bonds5

About methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 11129018) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID11129018
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Namemethyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C\NCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O4/c1-11(2,3)18-10(16)14-8(9(15)17-4)7-13-6-5-12/h7,13H,5-6,12H2,1-4H3,(H,14,16)/b8-7+
InChIKeyHAAWWUNEAUAYQA-BQYQJAHWSA-N
XLogP0.07
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 11129018) is methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is COC(=O)/C(=C\NCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is HAAWWUNEAUAYQA-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-11(2,3)18-10(16)14-8(9(15)17-4)7-13-6-5-12/h7,13H,5-6,12H2,1-4H3,(H,14,16)/b8-7+.
What are the key properties of methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 259.31 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 11129018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).