(Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid

C11H11NO4 — CID 54677565

IUPAC(Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1ccccc1
InChIInChI=1S/C11H11NO4/c13-9(11(15)16)6-10(14)12-7-8-4-2-1-3-5-8/h1-6,13H,7H2,(H,12,14)(H,15,16)/b9-6-
InChIKeyCFGODPRWTIFZAC-TWGQIWQCSA-N
MW221.21 g/mol
LogP0.83
Rot. Bonds4

About (Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54677565) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54677565
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1ccccc1
InChIInChI=1S/C11H11NO4/c13-9(11(15)16)6-10(14)12-7-8-4-2-1-3-5-8/h1-6,13H,7H2,(H,12,14)(H,15,16)/b9-6-
InChIKeyCFGODPRWTIFZAC-TWGQIWQCSA-N
XLogP0.83
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.83
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid (CID 54677565) is (Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid is O=C(/C=C(\O)C(=O)O)NCc1ccccc1.
What is the InChIKey of (Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is CFGODPRWTIFZAC-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H11NO4/c13-9(11(15)16)6-10(14)12-7-8-4-2-1-3-5-8/h1-6,13H,7H2,(H,12,14)(H,15,16)/b9-6-.
What are the key properties of (Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54677565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).