[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

C21H22ClNO6 — CID 8526164

IUPAC[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)N[C@@H](C)c1ccccc1Cl
InChIInChI=1S/C21H22ClNO6/c1-13(16-6-4-5-7-17(16)22)23-20(25)11-29-21(26)12-28-18-9-8-15(14(2)24)10-19(18)27-3/h4-10,13H,11-12H2,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeyUAETYCDFDGQUJE-ZDUSSCGKSA-N
MW419.86 g/mol
LogP3.35
Rot. Bonds9

About [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 8526164) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
PubChem CID8526164
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)N[C@@H](C)c1ccccc1Cl
InChIInChI=1S/C21H22ClNO6/c1-13(16-6-4-5-7-17(16)22)23-20(25)11-29-21(26)12-28-18-9-8-15(14(2)24)10-19(18)27-3/h4-10,13H,11-12H2,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeyUAETYCDFDGQUJE-ZDUSSCGKSA-N
XLogP3.35
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate with MolForge

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Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902728
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 55366842
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55327209
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 7697704
2-(4-acetyl-2-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 7732618
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855207
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 42978732
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526103
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539752
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 43026289
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 8909021
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873545

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 8526164) is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)N[C@@H](C)c1ccccc1Cl.
What is the InChIKey of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The InChIKey is UAETYCDFDGQUJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-13(16-6-4-5-7-17(16)22)23-20(25)11-29-21(26)12-28-18-9-8-15(14(2)24)10-19(18)27-3/h4-10,13H,11-12H2,1-3H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 419.86 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 8526164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).