[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C22H25NO5 — CID 8665438

IUPAC[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N(C)[C@@H](C)c2ccccc2)cc(OC)c1
InChIInChI=1S/C22H25NO5/c1-16(18-8-6-5-7-9-18)23(2)21(24)15-28-22(25)11-10-17-12-19(26-3)14-20(13-17)27-4/h5-14,16H,15H2,1-4H3/b11-10+/t16-/m0/s1
InChIKeyMROKPZSFHQJCDV-OFAQMXQXSA-N
MW383.44 g/mol
LogP3.48
Rot. Bonds8

About [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665438) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8665438
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N(C)[C@@H](C)c2ccccc2)cc(OC)c1
InChIInChI=1S/C22H25NO5/c1-16(18-8-6-5-7-9-18)23(2)21(24)15-28-22(25)11-10-17-12-19(26-3)14-20(13-17)27-4/h5-14,16H,15H2,1-4H3/b11-10+/t16-/m0/s1
InChIKeyMROKPZSFHQJCDV-OFAQMXQXSA-N
XLogP3.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.48
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-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 9458303
[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-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 43026274
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509415
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 9456514
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665583
(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664716
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 46810880
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664810
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665564
(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 42946005

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665438) is [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N(C)[C@@H](C)c2ccccc2)cc(OC)c1.
What is the InChIKey of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MROKPZSFHQJCDV-OFAQMXQXSA-N. The full InChI is InChI=1S/C22H25NO5/c1-16(18-8-6-5-7-9-18)23(2)21(24)15-28-22(25)11-10-17-12-19(26-3)14-20(13-17)27-4/h5-14,16H,15H2,1-4H3/b11-10+/t16-/m0/s1.
What are the key properties of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 383.44 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).