[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate

C20H21Cl2NO4 — CID 7516791

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate
SMILESCCC[C@H](NC(=O)COC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C20H21Cl2NO4/c1-2-6-17(14-7-4-3-5-8-14)23-19(24)12-27-20(25)13-26-18-10-9-15(21)11-16(18)22/h3-5,7-11,17H,2,6,12-13H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyKORHKUQPEWWVJP-KRWDZBQOSA-N
MW410.30 g/mol
LogP4.57
Rot. Bonds9

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 7516791) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID7516791
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate
SMILESCCC[C@H](NC(=O)COC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C20H21Cl2NO4/c1-2-6-17(14-7-4-3-5-8-14)23-19(24)12-27-20(25)13-26-18-10-9-15(21)11-16(18)22/h3-5,7-11,17H,2,6,12-13H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyKORHKUQPEWWVJP-KRWDZBQOSA-N
XLogP4.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2-chlorophenoxy)acetate
CID 55366701
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(2-chlorophenoxy)acetate
CID 7519105
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7519168
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7519166
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2621932
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7519916
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7519397
2-(2,4-dichlorophenoxy)-N-[dipropoxyphosphoryl(phenyl)methyl]acetamide
CID 3663558
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 42978732
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7518789

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate (CID 7516791) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate is CCC[C@H](NC(=O)COC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is KORHKUQPEWWVJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-2-6-17(14-7-4-3-5-8-14)23-19(24)12-27-20(25)13-26-18-10-9-15(21)11-16(18)22/h3-5,7-11,17H,2,6,12-13H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 410.30 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 7516791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).