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

C12H13NO4 — CID 54689369

IUPAC(Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCc1ccc(CNC(=O)/C=C(\O)C(=O)O)cc1
InChIInChI=1S/C12H13NO4/c1-8-2-4-9(5-3-8)7-13-11(15)6-10(14)12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b10-6-
InChIKeyBLHTUECGVKSCNG-POHAHGRESA-N
MW235.24 g/mol
LogP1.14
Rot. Bonds4

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

(Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 54689369) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID54689369
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCc1ccc(CNC(=O)/C=C(\O)C(=O)O)cc1
InChIInChI=1S/C12H13NO4/c1-8-2-4-9(5-3-8)7-13-11(15)6-10(14)12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b10-6-
InChIKeyBLHTUECGVKSCNG-POHAHGRESA-N
XLogP1.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

N-Phenethylmaleamic acid
CID 1551727
(2E)-4-(benzylamino)-4-oxobut-2-enoic acid
CID 716464
N-Benzylmaleamic acid
CID 1549764
(2E)-4-[(4-methylbenzyl)amino]-4-oxobut-2-enoic acid
CID 711934
(Z)-4-(benzylamino)-2-hydroxy-4-oxo-but-2-enoic acid
CID 54677565
3-[(4-Fluoro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689293
(Z)-4-[(3-fluoro-4-methyl-phenyl)methylamino]-2-hydroxy-4-oxo-but-2-enoic acid
CID 54730623
(E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid
CID 71734037
3-(Benzyl(methyl)carbamoyl)prop-2-enoic acid
CID 5934581
3-Benzylcarbamoyl-2-methyl-acrylic acid
CID 781881
2-Hydroxy-3-(3-methyl-benzylcarbamoyl)-acrylic acid
CID 54689365
3-(4-Fluoro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689366

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid (CID 54689369) is (Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid is Cc1ccc(CNC(=O)/C=C(\O)C(=O)O)cc1.
What is the InChIKey of (Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is BLHTUECGVKSCNG-POHAHGRESA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-2-4-9(5-3-8)7-13-11(15)6-10(14)12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b10-6-.
What are the key properties of (Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid?
(Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).