[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

C20H19ClF2N2O5 — CID 41133821

IUPAC[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESC[C@H](NC(=O)COC(=O)CNC(=O)c1cccc(OC(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClF2N2O5/c1-12(13-5-7-15(21)8-6-13)25-17(26)11-29-18(27)10-24-19(28)14-3-2-4-16(9-14)30-20(22)23/h2-9,12,20H,10-11H2,1H3,(H,24,28)(H,25,26)/t12-/m0/s1
InChIKeyKLJBTYIMTZSJRK-LBPRGKRZSA-N
MW440.83 g/mol
LogP3.09
Rot. Bonds9

About [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (PubChem CID 41133821) has the molecular formula C20H19ClF2N2O5 and a molecular weight of 440.83 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
PubChem CID41133821
Molecular FormulaC20H19ClF2N2O5
Molecular Weight440.83 g/mol
Exact Mass440.10
IUPAC Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESC[C@H](NC(=O)COC(=O)CNC(=O)c1cccc(OC(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClF2N2O5/c1-12(13-5-7-15(21)8-6-13)25-17(26)11-29-18(27)10-24-19(28)14-3-2-4-16(9-14)30-20(22)23/h2-9,12,20H,10-11H2,1H3,(H,24,28)(H,25,26)/t12-/m0/s1
InChIKeyKLJBTYIMTZSJRK-LBPRGKRZSA-N
XLogP3.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662881
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7881831
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884968
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-benzamidoacetate
CID 2367537
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 8943675
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9364158
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884502
3-bromo-N-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]benzamide
CID 24544523
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7881991
N-[(4-chlorophenyl)methyl]-3-(difluoromethoxy)benzamide
CID 2092118
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 8579581
N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 46476803

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (CID 41133821) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.
What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is C[C@H](NC(=O)COC(=O)CNC(=O)c1cccc(OC(F)F)c1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The InChIKey is KLJBTYIMTZSJRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClF2N2O5/c1-12(13-5-7-15(21)8-6-13)25-17(26)11-29-18(27)10-24-19(28)14-3-2-4-16(9-14)30-20(22)23/h2-9,12,20H,10-11H2,1H3,(H,24,28)(H,25,26)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate has a molecular weight of 440.83 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is sourced from PubChem (CID 41133821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).