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

C12H23N3O4 — CID 10869462

IUPACmethyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCOC(=O)/C(NC(=O)OC(C)(C)C)=C(/C)NCCN
InChIInChI=1S/C12H23N3O4/c1-8(14-7-6-13)9(10(16)18-5)15-11(17)19-12(2,3)4/h14H,6-7,13H2,1-5H3,(H,15,17)/b9-8+
InChIKeySYVCYRSPTFADNQ-CMDGGOBGSA-N
MW273.33 g/mol
LogP0.46
Rot. Bonds5

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

methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 10869462) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
PubChem CID10869462
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Namemethyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCOC(=O)/C(NC(=O)OC(C)(C)C)=C(/C)NCCN
InChIInChI=1S/C12H23N3O4/c1-8(14-7-6-13)9(10(16)18-5)15-11(17)19-12(2,3)4/h14H,6-7,13H2,1-5H3,(H,15,17)/b9-8+
InChIKeySYVCYRSPTFADNQ-CMDGGOBGSA-N
XLogP0.46
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]but-2-enoate?
The IUPAC name of methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 10869462) is methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The canonical SMILES for methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is COC(=O)/C(NC(=O)OC(C)(C)C)=C(/C)NCCN.
What is the InChIKey of methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The InChIKey is SYVCYRSPTFADNQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-8(14-7-6-13)9(10(16)18-5)15-11(17)19-12(2,3)4/h14H,6-7,13H2,1-5H3,(H,15,17)/b9-8+.
What are the key properties of methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
methyl (E)-3-(2-aminoethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 273.33 g/mol, XLogP of 0.46, 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]but-2-enoate is sourced from PubChem (CID 10869462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).