ethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate

C18H34N2O3 — CID 72647104

IUPACethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate
SMILESCCOC(=O)C(C)=CC(CC(C)C)N(C)C(=O)C(N)C(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-9-23-17(22)13(4)11-14(10-12(2)3)20(8)16(21)15(19)18(5,6)7/h11-12,14-15H,9-10,19H2,1-8H3
InChIKeyIKZPNPNMDQBLSR-UHFFFAOYSA-N
MW326.48 g/mol
LogP2.74
Rot. Bonds7

About ethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate

ethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate (PubChem CID 72647104) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is ethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate
PubChem CID72647104
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nameethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate
SMILESCCOC(=O)C(C)=CC(CC(C)C)N(C)C(=O)C(N)C(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-9-23-17(22)13(4)11-14(10-12(2)3)20(8)16(21)15(19)18(5,6)7/h11-12,14-15H,9-10,19H2,1-8H3
InChIKeyIKZPNPNMDQBLSR-UHFFFAOYSA-N
XLogP2.74
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate?
The IUPAC name of ethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate (CID 72647104) is ethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate.
What is the SMILES notation for ethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate?
The canonical SMILES for ethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate is CCOC(=O)C(C)=CC(CC(C)C)N(C)C(=O)C(N)C(C)(C)C.
What is the InChIKey of ethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate?
The InChIKey is IKZPNPNMDQBLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-9-23-17(22)13(4)11-14(10-12(2)3)20(8)16(21)15(19)18(5,6)7/h11-12,14-15H,9-10,19H2,1-8H3.
What are the key properties of ethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate?
ethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate has a molecular weight of 326.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,6-dimethylhept-2-enoate is sourced from PubChem (CID 72647104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).