(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid

C17H15N3O7 — CID 19059172

IUPAC(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)COC(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)no1
InChIInChI=1S/C17H15N3O7/c1-10-8-13(20-27-10)19-15(22)9-26-17(25)11-2-4-12(5-3-11)18-14(21)6-7-16(23)24/h2-8H,9H2,1H3,(H,18,21)(H,23,24)(H,19,20,22)/b7-6+
InChIKeyJSBGAVDISTUXFZ-VOTSOKGWSA-N
MW373.32 g/mol
LogP1.36
Rot. Bonds7

About (E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid (PubChem CID 19059172) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is (E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
PubChem CID19059172
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Name(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)COC(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)no1
InChIInChI=1S/C17H15N3O7/c1-10-8-13(20-27-10)19-15(22)9-26-17(25)11-2-4-12(5-3-11)18-14(21)6-7-16(23)24/h2-8H,9H2,1H3,(H,18,21)(H,23,24)(H,19,20,22)/b7-6+
InChIKeyJSBGAVDISTUXFZ-VOTSOKGWSA-N
XLogP1.36
TPSA147.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22785047
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 2544848
(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid
CID 19059755
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 42978921
(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 28811113
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-anilino-5-oxopentanoate
CID 17259133
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
CID 22779600
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16533371
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828201
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
CID 7841024
ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109151140

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid (CID 19059172) is (E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid is Cc1cc(NC(=O)COC(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)no1.
What is the InChIKey of (E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid?
The InChIKey is JSBGAVDISTUXFZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-10-8-13(20-27-10)19-15(22)9-26-17(25)11-2-4-12(5-3-11)18-14(21)6-7-16(23)24/h2-8H,9H2,1H3,(H,18,21)(H,23,24)(H,19,20,22)/b7-6+.
What are the key properties of (E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid has a molecular weight of 373.32 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 19059172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).