[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate

C21H22ClNO5 — CID 8535385

IUPAC[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
SMILESCOc1ccc(C(C)=O)cc1CC(=O)OCC(=O)N[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C21H22ClNO5/c1-13(15-5-4-6-18(22)10-15)23-20(25)12-28-21(26)11-17-9-16(14(2)24)7-8-19(17)27-3/h4-10,13H,11-12H2,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeyGWXSDRNMNOWRPQ-ZDUSSCGKSA-N
MW403.86 g/mol
LogP3.51
Rot. Bonds8

About [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate (PubChem CID 8535385) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
PubChem CID8535385
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
SMILESCOc1ccc(C(C)=O)cc1CC(=O)OCC(=O)N[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C21H22ClNO5/c1-13(15-5-4-6-18(22)10-15)23-20(25)12-28-21(26)11-17-9-16(14(2)24)7-8-19(17)27-3/h4-10,13H,11-12H2,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeyGWXSDRNMNOWRPQ-ZDUSSCGKSA-N
XLogP3.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate with MolForge

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 9092722
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579291
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840313
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534486
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534424
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 7944732
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529508
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534676
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51163512

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate?
The IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate (CID 8535385) is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate.
What is the SMILES notation for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate?
The canonical SMILES for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate is COc1ccc(C(C)=O)cc1CC(=O)OCC(=O)N[C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate?
The InChIKey is GWXSDRNMNOWRPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-13(15-5-4-6-18(22)10-15)23-20(25)12-28-21(26)11-17-9-16(14(2)24)7-8-19(17)27-3/h4-10,13H,11-12H2,1-3H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate?
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate has a molecular weight of 403.86 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate is sourced from PubChem (CID 8535385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).