(Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid

C13H15NO3 — CID 56726263

IUPAC(Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-9(8-12(15)16)13(17)14-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,14,17)(H,15,16)/b9-8-
InChIKeyVRIWFJGBBQETDF-HJWRWDBZSA-N
MW233.27 g/mol
LogP1.89
Rot. Bonds4

About (Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid

(Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid (PubChem CID 56726263) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid
PubChem CID56726263
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-9(8-12(15)16)13(17)14-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,14,17)(H,15,16)/b9-8-
InChIKeyVRIWFJGBBQETDF-HJWRWDBZSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.89
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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Related Compounds

(E)-2-methyl-3-phenyl-N-(1-phenylethyl)prop-2-enamide
CID 6247193
(Z)-2-bromo-3-phenyl-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 716253
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
2-amino-N-(1-phenylethyl)-2-propan-2-yliminoacetamide
CID 155073591
(Z)-1-phenyl-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 10934378
N-(2-acetamidoethyl)-N'-(1-phenylethyl)oxamide
CID 108507932
carbon monoxide;chromium;N-[(1R)-1-phenylethyl]acetamide
CID 14362564
2-bromo-2-methyl-N-(1-phenylethyl)propanamide
CID 82109308
N-[(2R)-2-hydroxypropyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 2291148
(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one
CID 6219497

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid (CID 56726263) is (Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid is C/C(=C/C(=O)O)C(=O)NC(C)c1ccccc1.
What is the InChIKey of (Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid?
The InChIKey is VRIWFJGBBQETDF-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(8-12(15)16)13(17)14-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,14,17)(H,15,16)/b9-8-.
What are the key properties of (Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid?
(Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid is sourced from PubChem (CID 56726263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).