[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate

C22H27NO5 — CID 8513496

IUPAC[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)N[C@H](CC(C)C)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-15(2)13-17(16-9-6-5-7-10-16)23-20(24)14-28-22(25)21-18(26-3)11-8-12-19(21)27-4/h5-12,15,17H,13-14H2,1-4H3,(H,23,24)/t17-/m1/s1
InChIKeyJXGMQGMTCKDXKO-QGZVFWFLSA-N
MW385.46 g/mol
LogP3.76
Rot. Bonds9

About [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate (PubChem CID 8513496) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate
PubChem CID8513496
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)N[C@H](CC(C)C)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-15(2)13-17(16-9-6-5-7-10-16)23-20(24)14-28-22(25)21-18(26-3)11-8-12-19(21)27-4/h5-12,15,17H,13-14H2,1-4H3,(H,23,24)/t17-/m1/s1
InChIKeyJXGMQGMTCKDXKO-QGZVFWFLSA-N
XLogP3.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
2-(2-methoxyphenoxy)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28958838
2-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94870263
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8565935
[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8725346
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8533848
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8521787
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8511836
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8510915
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397412
[2-[2-[[2-(2,6-dimethoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 24683584
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8534550

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate?
The IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate (CID 8513496) is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCC(=O)N[C@H](CC(C)C)c1ccccc1.
What is the InChIKey of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate?
The InChIKey is JXGMQGMTCKDXKO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27NO5/c1-15(2)13-17(16-9-6-5-7-10-16)23-20(24)14-28-22(25)21-18(26-3)11-8-12-19(21)27-4/h5-12,15,17H,13-14H2,1-4H3,(H,23,24)/t17-/m1/s1.
What are the key properties of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate?
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate has a molecular weight of 385.46 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 8513496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).