(E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H15NO4 — CID 114331313

IUPAC(E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(/C)C(=O)NCc1ccccc1O
InChIInChI=1S/C13H15NO4/c1-8(9(2)13(17)18)12(16)14-7-10-5-3-4-6-11(10)15/h3-6,15H,7H2,1-2H3,(H,14,16)(H,17,18)/b9-8+
InChIKeyNKEMREXPTRGMOK-CMDGGOBGSA-N
MW249.27 g/mol
LogP1.43
Rot. Bonds4

About (E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

(E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 114331313) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID114331313
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(/C)C(=O)NCc1ccccc1O
InChIInChI=1S/C13H15NO4/c1-8(9(2)13(17)18)12(16)14-7-10-5-3-4-6-11(10)15/h3-6,15H,7H2,1-2H3,(H,14,16)(H,17,18)/b9-8+
InChIKeyNKEMREXPTRGMOK-CMDGGOBGSA-N
XLogP1.43
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63266732
4-[[2-(ethoxymethyl)phenyl]methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991453
2,3-dimethyl-4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid
CID 76992706
4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992924
1-[(2-hydroxyphenyl)methyl]-3-(2-oxopropyl)urea
CID 117235475
2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
CID 76991316
(E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid
CID 106384463
2,3-dimethyl-4-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)but-2-enoic acid
CID 76992625
2-chloro-N-[(2-hydroxyphenyl)methyl]propanamide
CID 82109945
2-(ethylamino)-N-[(2-hydroxyphenyl)methyl]-2-methylpropanamide
CID 114332310
N-[(2-methylphenyl)methyl]-N'-phenyloxamide
CID 2174485
N-[(2-aminophenyl)methyl]-2-oxopropanamide
CID 110478407

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 114331313) is (E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(/C)C(=O)NCc1ccccc1O.
What is the InChIKey of (E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is NKEMREXPTRGMOK-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(9(2)13(17)18)12(16)14-7-10-5-3-4-6-11(10)15/h3-6,15H,7H2,1-2H3,(H,14,16)(H,17,18)/b9-8+.
What are the key properties of (E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 114331313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).