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

C14H24N2O4 — CID 89273184

IUPACethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate
SMILESCCC[C@@H](/C=C(\C)C(=O)OCC)N(C)C(=O)CNC=O
InChIInChI=1S/C14H24N2O4/c1-5-7-12(8-11(3)14(19)20-6-2)16(4)13(18)9-15-10-17/h8,10,12H,5-7,9H2,1-4H3,(H,15,17)/b11-8+/t12-/m0/s1
InChIKeyUSIQAWMIQOQPMN-OBIHZWKSSA-N
MW284.36 g/mol
LogP0.87
Rot. Bonds9

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

ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate (PubChem CID 89273184) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate
PubChem CID89273184
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nameethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate
SMILESCCC[C@@H](/C=C(\C)C(=O)OCC)N(C)C(=O)CNC=O
InChIInChI=1S/C14H24N2O4/c1-5-7-12(8-11(3)14(19)20-6-2)16(4)13(18)9-15-10-17/h8,10,12H,5-7,9H2,1-4H3,(H,15,17)/b11-8+/t12-/m0/s1
InChIKeyUSIQAWMIQOQPMN-OBIHZWKSSA-N
XLogP0.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.87
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)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386598
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
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)-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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate (CID 89273184) is ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate is CCC[C@@H](/C=C(\C)C(=O)OCC)N(C)C(=O)CNC=O.
What is the InChIKey of ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate?
The InChIKey is USIQAWMIQOQPMN-OBIHZWKSSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-5-7-12(8-11(3)14(19)20-6-2)16(4)13(18)9-15-10-17/h8,10,12H,5-7,9H2,1-4H3,(H,15,17)/b11-8+/t12-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate?
ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoate has a molecular weight of 284.36 g/mol, XLogP of 0.87, 9 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-methylhept-2-enoate is sourced from PubChem (CID 89273184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).