ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate

C15H26N2O4 — CID 89273397

IUPACethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(CC)C(=O)CNC=O
InChIInChI=1S/C15H26N2O4/c1-6-17(14(19)9-16-10-18)13(11(3)4)8-12(5)15(20)21-7-2/h8,10-11,13H,6-7,9H2,1-5H3,(H,16,18)/b12-8+/t13-/m1/s1
InChIKeyFIRHFZGWZACETP-YQCJOKCJSA-N
MW298.38 g/mol
LogP1.11
Rot. Bonds9

About ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate (PubChem CID 89273397) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate
PubChem CID89273397
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Nameethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(CC)C(=O)CNC=O
InChIInChI=1S/C15H26N2O4/c1-6-17(14(19)9-16-10-18)13(11(3)4)8-12(5)15(20)21-7-2/h8,10-11,13H,6-7,9H2,1-5H3,(H,16,18)/b12-8+/t13-/m1/s1
InChIKeyFIRHFZGWZACETP-YQCJOKCJSA-N
XLogP1.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.11
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,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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate (CID 89273397) is ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(CC)C(=O)CNC=O.
What is the InChIKey of ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate?
The InChIKey is FIRHFZGWZACETP-YQCJOKCJSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-6-17(14(19)9-16-10-18)13(11(3)4)8-12(5)15(20)21-7-2/h8,10-11,13H,6-7,9H2,1-5H3,(H,16,18)/b12-8+/t13-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate has a molecular weight of 298.38 g/mol, XLogP of 1.11, 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-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 89273397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).