[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate

C22H27NO4 — CID 8738273

IUPAC[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCOc1ccc(CCNC(=O)[C@H](C)OC(=O)Cc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H27NO4/c1-15-5-6-19(13-16(15)2)14-21(24)27-17(3)22(25)23-12-11-18-7-9-20(26-4)10-8-18/h5-10,13,17H,11-12,14H2,1-4H3,(H,23,25)/t17-/m0/s1
InChIKeyAKRAPHHSSKEJFT-KRWDZBQOSA-N
MW369.46 g/mol
LogP3.15
Rot. Bonds8

About [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate

[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 8738273) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
PubChem CID8738273
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCOc1ccc(CCNC(=O)[C@H](C)OC(=O)Cc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H27NO4/c1-15-5-6-19(13-16(15)2)14-21(24)27-17(3)22(25)23-12-11-18-7-9-20(26-4)10-8-18/h5-10,13,17H,11-12,14H2,1-4H3,(H,23,25)/t17-/m0/s1
InChIKeyAKRAPHHSSKEJFT-KRWDZBQOSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3-methoxy-4-methylphenyl)acetate
CID 55459667
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 46619885
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 8011674
[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738290
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730993
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 55423565
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955404
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904655
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387249
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416665
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738271
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128447

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate (CID 8738273) is [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate is COc1ccc(CCNC(=O)[C@H](C)OC(=O)Cc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is AKRAPHHSSKEJFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-5-6-19(13-16(15)2)14-21(24)27-17(3)22(25)23-12-11-18-7-9-20(26-4)10-8-18/h5-10,13,17H,11-12,14H2,1-4H3,(H,23,25)/t17-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 369.46 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 8738273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).