ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate

C23H42N2O5 — CID 72646992

IUPACethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate
SMILESCCOC(=O)C(C)=CC(CC(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H42N2O5/c1-12-29-20(27)16(4)14-17(13-15(2)3)25(11)19(26)18(22(5,6)7)24-21(28)30-23(8,9)10/h14-15,17-18H,12-13H2,1-11H3,(H,24,28)
InChIKeyJFEXZBXEHUDUEO-UHFFFAOYSA-N
MW426.60 g/mol
LogP4.31
Rot. Bonds8

About ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate

ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate (PubChem CID 72646992) has the molecular formula C23H42N2O5 and a molecular weight of 426.60 g/mol. Its IUPAC name is ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate
PubChem CID72646992
Molecular FormulaC23H42N2O5
Molecular Weight426.60 g/mol
Exact Mass426.31
IUPAC Nameethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate
SMILESCCOC(=O)C(C)=CC(CC(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H42N2O5/c1-12-29-20(27)16(4)14-17(13-15(2)3)25(11)19(26)18(22(5,6)7)24-21(28)30-23(8,9)10/h14-15,17-18H,12-13H2,1-11H3,(H,24,28)
InChIKeyJFEXZBXEHUDUEO-UHFFFAOYSA-N
XLogP4.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate with MolForge

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Related Compounds

4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90424007
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650395
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 66595504
ethyl (E)-4-[[2-[[3-methoxy-2-methyl-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21032052
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 10326478
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 160834484
tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate
CID 137489653
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91386715
ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 66595387
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate
CID 59234271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate?
The IUPAC name of ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate (CID 72646992) is ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate.
What is the SMILES notation for ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate?
The canonical SMILES for ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate is CCOC(=O)C(C)=CC(CC(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate?
The InChIKey is JFEXZBXEHUDUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O5/c1-12-29-20(27)16(4)14-17(13-15(2)3)25(11)19(26)18(22(5,6)7)24-21(28)30-23(8,9)10/h14-15,17-18H,12-13H2,1-11H3,(H,24,28).
What are the key properties of ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate?
ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate has a molecular weight of 426.60 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,6-dimethylhept-2-enoate is sourced from PubChem (CID 72646992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).