[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate

C20H22ClNO5 — CID 7234737

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)COc2cc(C)ccc2Cl)cc1
InChIInChI=1S/C20H22ClNO5/c1-13-4-9-17(21)18(10-13)26-12-19(23)27-14(2)20(24)22-11-15-5-7-16(25-3)8-6-15/h4-10,14H,11-12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyHKKICUVJCUQHFT-AWEZNQCLSA-N
MW391.85 g/mol
LogP3.28
Rot. Bonds8

About [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate (PubChem CID 7234737) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
PubChem CID7234737
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)COc2cc(C)ccc2Cl)cc1
InChIInChI=1S/C20H22ClNO5/c1-13-4-9-17(21)18(10-13)26-12-19(23)27-14(2)20(24)22-11-15-5-7-16(25-3)8-6-15/h4-10,14H,11-12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyHKKICUVJCUQHFT-AWEZNQCLSA-N
XLogP3.28
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate with MolForge

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Related Compounds

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846685
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7234856
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750595
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885640
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696924
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethylphenoxy)acetate
CID 9272416
[1-(benzylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 42968779
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791453
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885529
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 55419304
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-tert-butylphenoxy)acetate
CID 8701349
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735468

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate (CID 7234737) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate is COc1ccc(CNC(=O)[C@H](C)OC(=O)COc2cc(C)ccc2Cl)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate?
The InChIKey is HKKICUVJCUQHFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-13-4-9-17(21)18(10-13)26-12-19(23)27-14(2)20(24)22-11-15-5-7-16(25-3)8-6-15/h4-10,14H,11-12H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate has a molecular weight of 391.85 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate is sourced from PubChem (CID 7234737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).