[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C22H24N2O6 — CID 7253574

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1OC
InChIInChI=1S/C22H24N2O6/c1-4-29-18-11-5-15(13-19(18)28-3)6-12-20(25)30-14(2)22(27)24-17-9-7-16(8-10-17)21(23)26/h5-14H,4H2,1-3H3,(H2,23,26)(H,24,27)/b12-6+/t14-/m0/s1
InChIKeyZVSRWKRTJLTSPN-CYIWUNGXSA-N
MW412.44 g/mol
LogP2.78
Rot. Bonds9

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 7253574) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID7253574
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1OC
InChIInChI=1S/C22H24N2O6/c1-4-29-18-11-5-15(13-19(18)28-3)6-12-20(25)30-14(2)22(27)24-17-9-7-16(8-10-17)21(23)26/h5-14H,4H2,1-3H3,(H2,23,26)(H,24,27)/b12-6+/t14-/m0/s1
InChIKeyZVSRWKRTJLTSPN-CYIWUNGXSA-N
XLogP2.78
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741217
[(2S)-1-anilino-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7790723
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7538652
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892647
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 8984635
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198883
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680858
[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42967082
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654009

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 7253574) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1OC.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is ZVSRWKRTJLTSPN-CYIWUNGXSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-4-29-18-11-5-15(13-19(18)28-3)6-12-20(25)30-14(2)22(27)24-17-9-7-16(8-10-17)21(23)26/h5-14H,4H2,1-3H3,(H2,23,26)(H,24,27)/b12-6+/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 412.44 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7253574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).