[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate

C21H23Cl2NO3 — CID 7767222

IUPAC[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C21H23Cl2NO3/c1-14(11-12-16-7-4-3-5-8-16)24-21(26)15(2)27-20(25)13-17-18(22)9-6-10-19(17)23/h3-10,14-15H,11-13H2,1-2H3,(H,24,26)/t14-,15+/m1/s1
InChIKeyGGAMHEFTNMRRKD-CABCVRRESA-N
MW408.33 g/mol
LogP4.61
Rot. Bonds8

About [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate (PubChem CID 7767222) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate
PubChem CID7767222
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C21H23Cl2NO3/c1-14(11-12-16-7-4-3-5-8-16)24-21(26)15(2)27-20(25)13-17-18(22)9-6-10-19(17)23/h3-10,14-15H,11-13H2,1-2H3,(H,24,26)/t14-,15+/m1/s1
InChIKeyGGAMHEFTNMRRKD-CABCVRRESA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7504114
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706498
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904655
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653
[1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 16523065
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 2606014
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2,5-dichlorobenzoate
CID 7723210
2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2575382
2-(2-chloro-6-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2575385
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724228
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7273902
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 7382593

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate (CID 7767222) is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate is C[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate?
The InChIKey is GGAMHEFTNMRRKD-CABCVRRESA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-14(11-12-16-7-4-3-5-8-16)24-21(26)15(2)27-20(25)13-17-18(22)9-6-10-19(17)23/h3-10,14-15H,11-13H2,1-2H3,(H,24,26)/t14-,15+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate?
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate has a molecular weight of 408.33 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 7767222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).