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

C12H20N2O4 — CID 89273185

IUPACethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)N(C)C(=O)CNC=O
InChIInChI=1S/C12H20N2O4/c1-5-18-12(17)9(2)6-10(3)14(4)11(16)7-13-8-15/h6,8,10H,5,7H2,1-4H3,(H,13,15)/b9-6+/t10-/m0/s1
InChIKeyYCGWKOMGVGJWDA-ZKXNXJMVSA-N
MW256.30 g/mol
LogP0.09
Rot. Bonds7

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

ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate (PubChem CID 89273185) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate
PubChem CID89273185
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)N(C)C(=O)CNC=O
InChIInChI=1S/C12H20N2O4/c1-5-18-12(17)9(2)6-10(3)14(4)11(16)7-13-8-15/h6,8,10H,5,7H2,1-4H3,(H,13,15)/b9-6+/t10-/m0/s1
InChIKeyYCGWKOMGVGJWDA-ZKXNXJMVSA-N
XLogP0.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.09
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)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 89273130
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 (2E)-4-((2-[(tert-butoxycarbonyl)amino]propanoyl)amino)-2-pentenoate
CID 5364128
2-(E)-Pentenoic acid, (4S)-4-[(t-butoxycarbonyl-(S)-alanyl)amino]-, ethyl ester
CID 91692133
methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate
CID 20689231
CID 58649821
CID 58649821
ethyl (E,4S)-4-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650392
ethyl (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650503
ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate
CID 58822399
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58822411
ethyl (E)-4-[[3,3-dimethyl-2-(methylamino)butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 87065108

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate (CID 89273185) is ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate is CCOC(=O)/C(C)=C/[C@H](C)N(C)C(=O)CNC=O.
What is the InChIKey of ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate?
The InChIKey is YCGWKOMGVGJWDA-ZKXNXJMVSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-5-18-12(17)9(2)6-10(3)14(4)11(16)7-13-8-15/h6,8,10H,5,7H2,1-4H3,(H,13,15)/b9-6+/t10-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate?
ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 0.09, 7 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-methylpent-2-enoate is sourced from PubChem (CID 89273185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).