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

C18H34N2O3 — CID 87065108

IUPACethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC)C(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-10-23-17(22)13(4)11-14(12(2)3)20(9)16(21)15(19-8)18(5,6)7/h11-12,14-15,19H,10H2,1-9H3/b13-11+
InChIKeyMLWFETSSTVPZKL-ACCUITESSA-N
MW326.48 g/mol
LogP2.61
Rot. Bonds7

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

ethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 87065108) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is ethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID87065108
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nameethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC)C(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-10-23-17(22)13(4)11-14(12(2)3)20(9)16(21)15(19-8)18(5,6)7/h11-12,14-15,19H,10H2,1-9H3/b13-11+
InChIKeyMLWFETSSTVPZKL-ACCUITESSA-N
XLogP2.61
TPSA58.64 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 ≤ 52.61
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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Related Compounds

L-Valinamide, N,3-dimethyl-L-valyl-N-[(1S,2E)-3-carboxy-1-(1-methylethyl)-2-butenyl]-N,3-dimethyl-
CID 9844516
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 9908805
(E,4S)-4-[[(2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11014070
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386598
ethyl (E,4S)-6-methyl-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]hept-2-enoate
CID 44386658
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386760
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649885
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58822375
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 89273130
ethyl (4S)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90718903
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91559449
ethyl (4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 123535941

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 87065108) is ethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC)C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is MLWFETSSTVPZKL-ACCUITESSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-10-23-17(22)13(4)11-14(12(2)3)20(9)16(21)15(19-8)18(5,6)7/h11-12,14-15,19H,10H2,1-9H3/b13-11+.
What are the key properties of ethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 326.48 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 87065108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).