(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid

C10H16N2O4 — CID 89273399

IUPAC(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid
SMILESCCN(C/C=C(\C)C(=O)O)C(=O)CNC=O
InChIInChI=1S/C10H16N2O4/c1-3-12(9(14)6-11-7-13)5-4-8(2)10(15)16/h4,7H,3,5-6H2,1-2H3,(H,11,13)(H,15,16)/b8-4+
InChIKeyYIAKLLMLCRKBHZ-XBXARRHUSA-N
MW228.25 g/mol
LogP-0.39
Rot. Bonds7

About (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid

(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid (PubChem CID 89273399) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid
PubChem CID89273399
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid
SMILESCCN(C/C=C(\C)C(=O)O)C(=O)CNC=O
InChIInChI=1S/C10H16N2O4/c1-3-12(9(14)6-11-7-13)5-4-8(2)10(15)16/h4,7H,3,5-6H2,1-2H3,(H,11,13)(H,15,16)/b8-4+
InChIKeyYIAKLLMLCRKBHZ-XBXARRHUSA-N
XLogP-0.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid
CID 143023762
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 89273115
(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 89273144
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoic acid
CID 89273190
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoic acid
CID 89273191
ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate
CID 89273232
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid
CID 89273235
(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid
CID 89273238
(E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 89273333
(E,4S)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoic acid
CID 89273395
(E)-4-[ethyl-(2-formamidoacetyl)amino]-2,5-dimethylhex-2-enoic acid
CID 89273398
(4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhept-2-enoic acid
CID 123168444

Frequently Asked Questions

What is the IUPAC name of (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid (CID 89273399) is (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid is CCN(C/C=C(\C)C(=O)O)C(=O)CNC=O.
What is the InChIKey of (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is YIAKLLMLCRKBHZ-XBXARRHUSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-3-12(9(14)6-11-7-13)5-4-8(2)10(15)16/h4,7H,3,5-6H2,1-2H3,(H,11,13)(H,15,16)/b8-4+.
What are the key properties of (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid?
(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 89273399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).