methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate

C14H25N3O5 — CID 58348954

IUPACmethyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCN(CCN)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O5/c1-14(2,3)22-13(20)17(9-7-15)10-8-16-11(18)5-6-12(19)21-4/h5-6H,7-10,15H2,1-4H3,(H,16,18)/b6-5+
InChIKeyQEIXOHGKJCHLAS-AATRIKPKSA-N
MW315.37 g/mol
LogP0.03
Rot. Bonds7

About methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate

methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate (PubChem CID 58348954) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate
PubChem CID58348954
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Namemethyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCN(CCN)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O5/c1-14(2,3)22-13(20)17(9-7-15)10-8-16-11(18)5-6-12(19)21-4/h5-6H,7-10,15H2,1-4H3,(H,16,18)/b6-5+
InChIKeyQEIXOHGKJCHLAS-AATRIKPKSA-N
XLogP0.03
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.03
H-Bond Donors ≤ 52
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)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate (CID 58348954) is methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCCN(CCN)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is QEIXOHGKJCHLAS-AATRIKPKSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-14(2,3)22-13(20)17(9-7-15)10-8-16-11(18)5-6-12(19)21-4/h5-6H,7-10,15H2,1-4H3,(H,16,18)/b6-5+.
What are the key properties of methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate?
methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 315.37 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 58348954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).