3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid

C10H9NO4 — CID 173202290

IUPAC3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid
SMILESNC(C(=O)C(=O)O)=C(O)c1ccccc1
InChIInChI=1S/C10H9NO4/c11-7(9(13)10(14)15)8(12)6-4-2-1-3-5-6/h1-5,12H,11H2,(H,14,15)
InChIKeyOTHZEKBMPDHTIW-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.53
Rot. Bonds3

About 3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid

3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid (PubChem CID 173202290) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid
PubChem CID173202290
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid
SMILESNC(C(=O)C(=O)O)=C(O)c1ccccc1
InChIInChI=1S/C10H9NO4/c11-7(9(13)10(14)15)8(12)6-4-2-1-3-5-6/h1-5,12H,11H2,(H,14,15)
InChIKeyOTHZEKBMPDHTIW-UHFFFAOYSA-N
XLogP0.53
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzamide;hydron
CID 68819060
CID 67738089
CID 67738089
2,3-dihydroxy-3-phenylprop-2-enoic acid
CID 66595634
benzamide;ethene
CID 143479548
1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one
CID 159186909
1,2-diphenylethane-1,2-dione bromide
CID 86754555
(Z)-1,2-diphenylethene-1,2-diol
CID 11012436
1-amino-2-phenylethene-1,2-diol;hydron
CID 131854255
benzamide;dimethyltin
CID 174591280
benzamide;trifluoroborane
CID 158302663
dipotassium;benzamide;carbonate
CID 159256468
2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid
CID 173202167

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid?
The IUPAC name of 3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid (CID 173202290) is 3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid.
What is the SMILES notation for 3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid?
The canonical SMILES for 3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid is NC(C(=O)C(=O)O)=C(O)c1ccccc1.
What is the InChIKey of 3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid?
The InChIKey is OTHZEKBMPDHTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c11-7(9(13)10(14)15)8(12)6-4-2-1-3-5-6/h1-5,12H,11H2,(H,14,15).
What are the key properties of 3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid?
3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid has a molecular weight of 207.19 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-2-oxo-4-phenylbut-3-enoic acid is sourced from PubChem (CID 173202290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).