[(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate

C28H27NO3 — CID 160591430

IUPAC[(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc([C@@H](COC(=O)/C=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1C
InChIInChI=1S/C28H27NO3/c1-21-13-16-25(19-22(21)2)26(29-27(30)17-14-23-9-5-3-6-10-23)20-32-28(31)18-15-24-11-7-4-8-12-24/h3-19,26H,20H2,1-2H3,(H,29,30)/b17-14+,18-15+/t26-/m1/s1
InChIKeyRDBNUCHJEHNJJG-NRUYAYGGSA-N
MW425.53 g/mol
LogP5.43
Rot. Bonds8

About [(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate

[(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate (PubChem CID 160591430) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is [(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate
PubChem CID160591430
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name[(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc([C@@H](COC(=O)/C=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1C
InChIInChI=1S/C28H27NO3/c1-21-13-16-25(19-22(21)2)26(29-27(30)17-14-23-9-5-3-6-10-23)20-32-28(31)18-15-24-11-7-4-8-12-24/h3-19,26H,20H2,1-2H3,(H,29,30)/b17-14+,18-15+/t26-/m1/s1
InChIKeyRDBNUCHJEHNJJG-NRUYAYGGSA-N
XLogP5.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

(E)-N-[1-(4-methoxy-3-methylphenyl)propyl]-3-phenylprop-2-enamide
CID 133158369
(E)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 99996750
(E)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-(4-fluorophenyl)prop-2-enamide
CID 99996485
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882352
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
CID 28576382
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852887
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767039
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 94843392
(E)-3-(4-tert-butylphenyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]prop-2-enamide
CID 133209856
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate (CID 160591430) is [(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate is Cc1ccc([C@@H](COC(=O)/C=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1C.
What is the InChIKey of [(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is RDBNUCHJEHNJJG-NRUYAYGGSA-N. The full InChI is InChI=1S/C28H27NO3/c1-21-13-16-25(19-22(21)2)26(29-27(30)17-14-23-9-5-3-6-10-23)20-32-28(31)18-15-24-11-7-4-8-12-24/h3-19,26H,20H2,1-2H3,(H,29,30)/b17-14+,18-15+/t26-/m1/s1.
What are the key properties of [(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate?
[(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 425.53 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 160591430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).