[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate

C22H27NO5 — CID 7811570

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)NCCc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-4-18(17-8-6-5-7-9-17)22(25)28-15-21(24)23-13-12-16-10-11-19(26-2)20(14-16)27-3/h5-11,14,18H,4,12-13,15H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyGUPDQFROEBKHOH-SFHVURJKSA-N
MW385.46 g/mol
LogP3.10
Rot. Bonds10

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate (PubChem CID 7811570) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate
PubChem CID7811570
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)NCCc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-4-18(17-8-6-5-7-9-17)22(25)28-15-21(24)23-13-12-16-10-11-19(26-2)20(14-16)27-3/h5-11,14,18H,4,12-13,15H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyGUPDQFROEBKHOH-SFHVURJKSA-N
XLogP3.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] (2R)-2-phenylbutanoate
CID 7811561
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 9229996
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772354
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,2-diphenylacetate
CID 2520755
2-[(Z)-[amino(phenyl)methylidene]amino]oxy-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18206703
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 7301185
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843710
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxybutanamide
CID 2862617
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
1-benzhydryl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 41327613

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate (CID 7811570) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCC(=O)NCCc1ccc(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The InChIKey is GUPDQFROEBKHOH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27NO5/c1-4-18(17-8-6-5-7-9-17)22(25)28-15-21(24)23-13-12-16-10-11-19(26-2)20(14-16)27-3/h5-11,14,18H,4,12-13,15H2,1-3H3,(H,23,24)/t18-/m0/s1.
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate has a molecular weight of 385.46 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 7811570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).