pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate

C17H21NO4 — CID 10470230

IUPACpentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate
SMILESCCCCCOC(=O)/C=C/C(=O)NC(=O)Cc1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-3-7-12-22-17(21)11-10-15(19)18-16(20)13-14-8-5-4-6-9-14/h4-6,8-11H,2-3,7,12-13H2,1H3,(H,18,19,20)/b11-10+
InChIKeyVETNTIRKFOSZAI-ZHACJKMWSA-N
MW303.36 g/mol
LogP2.16
Rot. Bonds8

About pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate

pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate (PubChem CID 10470230) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate.

Molecular Properties

Compound Namepentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate
PubChem CID10470230
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namepentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate
SMILESCCCCCOC(=O)/C=C/C(=O)NC(=O)Cc1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-3-7-12-22-17(21)11-10-15(19)18-16(20)13-14-8-5-4-6-9-14/h4-6,8-11H,2-3,7,12-13H2,1H3,(H,18,19,20)/b11-10+
InChIKeyVETNTIRKFOSZAI-ZHACJKMWSA-N
XLogP2.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(3-phenylpropanoylamino)but-2-enoate
CID 15172422
ethyl 2-methyl-5-[(4-methylphenyl)methyl]-6-oxo-1H-pyridine-3-carboxylate
CID 70690900
ethyl 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70688817
methyl 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70690901
Ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
CID 123159789
ethyl 5-[(2-fluorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 129080057
ethyl 5-[(3-fluorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 129080080
ethyl 5-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 129080135
Ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]cyclopenta-1,3-diene-1-carboxylate
CID 160588686
propan-2-yl (E)-6-benzamido-6-oxohex-4-enoate
CID 11312293
ethyl 2-ethyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 44471516
ethyl 2-benzyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 44471655

Frequently Asked Questions

What is the IUPAC name of pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate?
The IUPAC name of pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate (CID 10470230) is pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate.
What is the SMILES notation for pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate?
The canonical SMILES for pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate is CCCCCOC(=O)/C=C/C(=O)NC(=O)Cc1ccccc1.
What is the InChIKey of pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate?
The InChIKey is VETNTIRKFOSZAI-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-3-7-12-22-17(21)11-10-15(19)18-16(20)13-14-8-5-4-6-9-14/h4-6,8-11H,2-3,7,12-13H2,1H3,(H,18,19,20)/b11-10+.
What are the key properties of pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate?
pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate has a molecular weight of 303.36 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (E)-4-oxo-4-[(2-phenylacetyl)amino]but-2-enoate is sourced from PubChem (CID 10470230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).