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

C9H14N2O4 — CID 89273238

IUPAC(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CN(C)C(=O)CNC=O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-7(9(14)15)3-4-11(2)8(13)5-10-6-12/h3,6H,4-5H2,1-2H3,(H,10,12)(H,14,15)/b7-3+
InChIKeyMRMSYMLOISNZGI-XVNBXDOJSA-N
MW214.22 g/mol
LogP-0.78
Rot. Bonds6

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

(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid (PubChem CID 89273238) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid
PubChem CID89273238
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CN(C)C(=O)CNC=O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-7(9(14)15)3-4-11(2)8(13)5-10-6-12/h3,6H,4-5H2,1-2H3,(H,10,12)(H,14,15)/b7-3+
InChIKeyMRMSYMLOISNZGI-XVNBXDOJSA-N
XLogP-0.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.78
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid (CID 89273238) is (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid is C/C(=C\CN(C)C(=O)CNC=O)C(=O)O.
What is the InChIKey of (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is MRMSYMLOISNZGI-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-7(9(14)15)3-4-11(2)8(13)5-10-6-12/h3,6H,4-5H2,1-2H3,(H,10,12)(H,14,15)/b7-3+.
What are the key properties of (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid?
(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 89273238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).