ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C22H40N2O5 — CID 21032055

IUPACethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H40N2O5/c1-12-28-19(26)15(4)13-16(14(2)3)24(11)18(25)17(21(5,6)7)23-20(27)29-22(8,9)10/h13-14,16-17H,12H2,1-11H3,(H,23,27)/b15-13+
InChIKeyMFZVQAHFZVUOFQ-FYWRMAATSA-N
MW412.57 g/mol
LogP3.92
Rot. Bonds7

About ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 21032055) has the molecular formula C22H40N2O5 and a molecular weight of 412.57 g/mol. Its IUPAC name is ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID21032055
Molecular FormulaC22H40N2O5
Molecular Weight412.57 g/mol
Exact Mass412.29
IUPAC Nameethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H40N2O5/c1-12-28-19(26)15(4)13-16(14(2)3)24(11)18(25)17(21(5,6)7)23-20(27)29-22(8,9)10/h13-14,16-17H,12H2,1-11H3,(H,23,27)/b15-13+
InChIKeyMFZVQAHFZVUOFQ-FYWRMAATSA-N
XLogP3.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 21032055) is ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is MFZVQAHFZVUOFQ-FYWRMAATSA-N. The full InChI is InChI=1S/C22H40N2O5/c1-12-28-19(26)15(4)13-16(14(2)3)24(11)18(25)17(21(5,6)7)23-20(27)29-22(8,9)10/h13-14,16-17H,12H2,1-11H3,(H,23,27)/b15-13+.
What are the key properties of ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 412.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 21032055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).