(Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid

C13H15NO6 — CID 54689376

IUPAC(Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCOc1ccc(CNC(=O)/C=C(\O)C(=O)O)c(OC)c1
InChIInChI=1S/C13H15NO6/c1-19-9-4-3-8(11(5-9)20-2)7-14-12(16)6-10(15)13(17)18/h3-6,15H,7H2,1-2H3,(H,14,16)(H,17,18)/b10-6-
InChIKeyNBMFIKCTUITMPP-POHAHGRESA-N
MW281.26 g/mol
LogP0.85
Rot. Bonds6

About (Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689376) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689376
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCOc1ccc(CNC(=O)/C=C(\O)C(=O)O)c(OC)c1
InChIInChI=1S/C13H15NO6/c1-19-9-4-3-8(11(5-9)20-2)7-14-12(16)6-10(15)13(17)18/h3-6,15H,7H2,1-2H3,(H,14,16)(H,17,18)/b10-6-
InChIKeyNBMFIKCTUITMPP-POHAHGRESA-N
XLogP0.85
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689376) is (Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is COc1ccc(CNC(=O)/C=C(\O)C(=O)O)c(OC)c1.
What is the InChIKey of (Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is NBMFIKCTUITMPP-POHAHGRESA-N. The full InChI is InChI=1S/C13H15NO6/c1-19-9-4-3-8(11(5-9)20-2)7-14-12(16)6-10(15)13(17)18/h3-6,15H,7H2,1-2H3,(H,14,16)(H,17,18)/b10-6-.
What are the key properties of (Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 281.26 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).