(Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid

C12H13NO3 — CID 5369896

IUPAC(Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid
SMILESCC(NC(=O)/C=C\C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-9H,1H3,(H,13,14)(H,15,16)/b8-7-
InChIKeyYBCNEBVTRKGSFM-FPLPWBNLSA-N
MW219.24 g/mol
LogP1.50
Rot. Bonds4

About (Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid

(Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid (PubChem CID 5369896) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid
PubChem CID5369896
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid
SMILESCC(NC(=O)/C=C\C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-9H,1H3,(H,13,14)(H,15,16)/b8-7-
InChIKeyYBCNEBVTRKGSFM-FPLPWBNLSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid (CID 5369896) is (Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid is CC(NC(=O)/C=C\C(=O)O)c1ccccc1.
What is the InChIKey of (Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid?
The InChIKey is YBCNEBVTRKGSFM-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-9H,1H3,(H,13,14)(H,15,16)/b8-7-.
What are the key properties of (Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid?
(Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(1-phenylethylamino)but-2-enoic acid is sourced from PubChem (CID 5369896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).