ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate

C13H25N3O4 — CID 163851471

IUPACethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate
SMILESCCOC(=O)/C(=C/CN)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-5-19-11(17)10(6-7-14)15-8-9-16-12(18)20-13(2,3)4/h6,15H,5,7-9,14H2,1-4H3,(H,16,18)/b10-6-
InChIKeyOURWFZVJWKJMOB-POHAHGRESA-N
MW287.36 g/mol
LogP0.51
Rot. Bonds7

About ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate

ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate (PubChem CID 163851471) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate
PubChem CID163851471
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nameethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate
SMILESCCOC(=O)/C(=C/CN)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-5-19-11(17)10(6-7-14)15-8-9-16-12(18)20-13(2,3)4/h6,15H,5,7-9,14H2,1-4H3,(H,16,18)/b10-6-
InChIKeyOURWFZVJWKJMOB-POHAHGRESA-N
XLogP0.51
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.51
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 ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate?
The IUPAC name of ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate (CID 163851471) is ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate?
The canonical SMILES for ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate is CCOC(=O)/C(=C/CN)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate?
The InChIKey is OURWFZVJWKJMOB-POHAHGRESA-N. The full InChI is InChI=1S/C13H25N3O4/c1-5-19-11(17)10(6-7-14)15-8-9-16-12(18)20-13(2,3)4/h6,15H,5,7-9,14H2,1-4H3,(H,16,18)/b10-6-.
What are the key properties of ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate?
ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate is sourced from PubChem (CID 163851471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).