[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

C22H26ClNO5 — CID 8565935

IUPAC[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N[C@H](CC(C)C)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C22H26ClNO5/c1-14(2)10-18(15-8-6-5-7-9-15)24-20(25)13-29-22(26)16-11-17(23)21(28-4)19(12-16)27-3/h5-9,11-12,14,18H,10,13H2,1-4H3,(H,24,25)/t18-/m1/s1
InChIKeyJORYYHANTAMIIS-GOSISDBHSA-N
MW419.91 g/mol
LogP4.42
Rot. Bonds9

About [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 8565935) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID8565935
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N[C@H](CC(C)C)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C22H26ClNO5/c1-14(2)10-18(15-8-6-5-7-9-15)24-20(25)13-29-22(26)16-11-17(23)21(28-4)19(12-16)27-3/h5-9,11-12,14,18H,10,13H2,1-4H3,(H,24,25)/t18-/m1/s1
InChIKeyJORYYHANTAMIIS-GOSISDBHSA-N
XLogP4.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8513496
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8533848
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 9457812
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499701
2-(2-methoxyphenoxy)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28958838
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7362805
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013174
[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 8538167
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513424
[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 17497937
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654278

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (CID 8565935) is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)N[C@H](CC(C)C)c2ccccc2)cc(Cl)c1OC.
What is the InChIKey of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is JORYYHANTAMIIS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-14(2)10-18(15-8-6-5-7-9-15)24-20(25)13-29-22(26)16-11-17(23)21(28-4)19(12-16)27-3/h5-9,11-12,14,18H,10,13H2,1-4H3,(H,24,25)/t18-/m1/s1.
What are the key properties of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 419.91 g/mol, XLogP of 4.42, 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] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 8565935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).