[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C23H27NO5 — CID 9458303

IUPAC[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)N(C)[C@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C23H27NO5/c1-5-28-20-13-11-18(15-21(20)27-4)12-14-23(26)29-16-22(25)24(3)17(2)19-9-7-6-8-10-19/h6-15,17H,5,16H2,1-4H3/b14-12+/t17-/m1/s1
InChIKeyNIGLUVOJGIHWOJ-ABDJAZHISA-N
MW397.47 g/mol
LogP3.87
Rot. Bonds9

About [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 9458303) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID9458303
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)N(C)[C@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C23H27NO5/c1-5-28-20-13-11-18(15-21(20)27-4)12-14-23(26)29-16-22(25)24(3)17(2)19-9-7-6-8-10-19/h6-15,17H,5,16H2,1-4H3/b14-12+/t17-/m1/s1
InChIKeyNIGLUVOJGIHWOJ-ABDJAZHISA-N
XLogP3.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665438
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7716196
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55310214
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485374
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253637
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7630650
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253682
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4780132
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 9458315
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 9458303) is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)[C@H](C)c2ccccc2)cc1OC.
What is the InChIKey of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is NIGLUVOJGIHWOJ-ABDJAZHISA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-28-20-13-11-18(15-21(20)27-4)12-14-23(26)29-16-22(25)24(3)17(2)19-9-7-6-8-10-19/h6-15,17H,5,16H2,1-4H3/b14-12+/t17-/m1/s1.
What are the key properties of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 397.47 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9458303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).