ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate

C13H22N2O4 — CID 89273239

IUPACethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](CC)N(C)C(=O)CNC=O
InChIInChI=1S/C13H22N2O4/c1-5-11(7-10(3)13(18)19-6-2)15(4)12(17)8-14-9-16/h7,9,11H,5-6,8H2,1-4H3,(H,14,16)/b10-7+/t11-/m0/s1
InChIKeyISIJPVRYLLYLRG-HUYFXPKMSA-N
MW270.33 g/mol
LogP0.48
Rot. Bonds8

About ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate

ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate (PubChem CID 89273239) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate
PubChem CID89273239
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](CC)N(C)C(=O)CNC=O
InChIInChI=1S/C13H22N2O4/c1-5-11(7-10(3)13(18)19-6-2)15(4)12(17)8-14-9-16/h7,9,11H,5-6,8H2,1-4H3,(H,14,16)/b10-7+/t11-/m0/s1
InChIKeyISIJPVRYLLYLRG-HUYFXPKMSA-N
XLogP0.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
CID 162121459
ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
CID 56590979
ethyl (E)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21032053
Ethyl (2E)-4-((2-[(tert-butoxycarbonyl)amino]propanoyl)amino)-2-pentenoate
CID 5364128
2-(E)-Heptenoic acid, (4S)-4-[((R)-alanyl)amino]-6-methyl-, ethyl ester
CID 5364159
2-(E)-Pentenoic acid, (4S)-4-[(t-butoxycarbonyl-(S)-alanyl)amino]-, ethyl ester
CID 91692133

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate (CID 89273239) is ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](CC)N(C)C(=O)CNC=O.
What is the InChIKey of ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate?
The InChIKey is ISIJPVRYLLYLRG-HUYFXPKMSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-11(7-10(3)13(18)19-6-2)15(4)12(17)8-14-9-16/h7,9,11H,5-6,8H2,1-4H3,(H,14,16)/b10-7+/t11-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate?
ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate has a molecular weight of 270.33 g/mol, XLogP of 0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoate is sourced from PubChem (CID 89273239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).