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

C10H16N2O4 — CID 123398193

IUPAC4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid
SMILESCCN(CC=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)
InChIKeyYIAKLLMLCRKBHZ-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.39
Rot. Bonds7

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

4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid (PubChem CID 123398193) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid
PubChem CID123398193
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid
SMILESCCN(CC=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)
InChIKeyYIAKLLMLCRKBHZ-UHFFFAOYSA-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

CID 143023762
CID 143023762
CID 89273115
CID 89273115
CID 89273144
CID 89273144
CID 89273190
CID 89273190
CID 89273191
CID 89273191
CID 89273232
CID 89273232
CID 89273235
CID 89273235
CID 89273238
CID 89273238
CID 89273333
CID 89273333
CID 89273395
CID 89273395
CID 89273398
CID 89273398
CID 89273399
CID 89273399

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid (CID 123398193) is 4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid is CCN(CC=C(C)C(=O)O)C(=O)CNC=O.
What is the InChIKey of 4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is YIAKLLMLCRKBHZ-UHFFFAOYSA-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).
What are the key properties of 4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid?
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 4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 123398193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).