(E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid

C9H14N2O4 — CID 139922514

IUPAC(E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid
SMILESCC/C=N/OC(=O)NC/C=C(\C)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-3-5-11-15-9(14)10-6-4-7(2)8(12)13/h4-5H,3,6H2,1-2H3,(H,10,14)(H,12,13)/b7-4+,11-5+
InChIKeyQODOICIBESPLJG-CNAFAHAUSA-N
MW214.22 g/mol
LogP1.14
Rot. Bonds5

About (E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid

(E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid (PubChem CID 139922514) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid
PubChem CID139922514
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid
SMILESCC/C=N/OC(=O)NC/C=C(\C)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-3-5-11-15-9(14)10-6-4-7(2)8(12)13/h4-5H,3,6H2,1-2H3,(H,10,14)(H,12,13)/b7-4+,11-5+
InChIKeyQODOICIBESPLJG-CNAFAHAUSA-N
XLogP1.14
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid?
The IUPAC name of (E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid (CID 139922514) is (E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid is CC/C=N/OC(=O)NC/C=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid?
The InChIKey is QODOICIBESPLJG-CNAFAHAUSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-3-5-11-15-9(14)10-6-4-7(2)8(12)13/h4-5H,3,6H2,1-2H3,(H,10,14)(H,12,13)/b7-4+,11-5+.
What are the key properties of (E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid?
(E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid has a molecular weight of 214.22 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid is sourced from PubChem (CID 139922514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).