[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate

C22H27NO4 — CID 8510915

IUPAC[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N[C@H](CC(C)C)c2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-16(2)13-20(18-7-5-4-6-8-18)23-21(24)15-27-22(25)14-17-9-11-19(26-3)12-10-17/h4-12,16,20H,13-15H2,1-3H3,(H,23,24)/t20-/m1/s1
InChIKeyXZAKZAZUYWRRTH-HXUWFJFHSA-N
MW369.46 g/mol
LogP3.68
Rot. Bonds9

About [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate (PubChem CID 8510915) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
PubChem CID8510915
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N[C@H](CC(C)C)c2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-16(2)13-20(18-7-5-4-6-8-18)23-21(24)15-27-22(25)14-17-9-11-19(26-3)12-10-17/h4-12,16,20H,13-15H2,1-3H3,(H,23,24)/t20-/m1/s1
InChIKeyXZAKZAZUYWRRTH-HXUWFJFHSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8534550
2-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94870263
2-(4-chlorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28567050
2-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 92738396
N-(2-chloro-1-phenylethyl)-2-(4-methoxyphenyl)acetamide
CID 114300105
[2-[[(1S)-1,2-diphenylethyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8520907
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8513496
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011242
2-(3,4-dimethylphenyl)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92683587
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011202
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4-methoxyphenyl)acetate
CID 2519882
2-(2-methoxyphenoxy)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28958838

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate (CID 8510915) is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)N[C@H](CC(C)C)c2ccccc2)cc1.
What is the InChIKey of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is XZAKZAZUYWRRTH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27NO4/c1-16(2)13-20(18-7-5-4-6-8-18)23-21(24)15-27-22(25)14-17-9-11-19(26-3)12-10-17/h4-12,16,20H,13-15H2,1-3H3,(H,23,24)/t20-/m1/s1.
What are the key properties of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 369.46 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 8510915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).