[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate

C21H24ClNO4 — CID 7519166

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCCC[C@H](NC(=O)COC(=O)COc1ccc(Cl)c(C)c1)c1ccccc1
InChIInChI=1S/C21H24ClNO4/c1-3-7-19(16-8-5-4-6-9-16)23-20(24)13-27-21(25)14-26-17-10-11-18(22)15(2)12-17/h4-6,8-12,19H,3,7,13-14H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyVCGRXQSTGFHMBR-IBGZPJMESA-N
MW389.88 g/mol
LogP4.23
Rot. Bonds9

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 7519166) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID7519166
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCCC[C@H](NC(=O)COC(=O)COc1ccc(Cl)c(C)c1)c1ccccc1
InChIInChI=1S/C21H24ClNO4/c1-3-7-19(16-8-5-4-6-9-16)23-20(24)13-27-21(25)14-26-17-10-11-18(22)15(2)12-17/h4-6,8-12,19H,3,7,13-14H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyVCGRXQSTGFHMBR-IBGZPJMESA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7519168
[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-(2,4,6-trimethylphenoxy)acetate
CID 7519916
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate
CID 7516791
(2-anilino-2-oxoethyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 1409589
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-phenylacetamide
CID 51492437
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 883675
2-(4-chloro-3-methylphenoxy)-N-(1-phenylethyl)acetamide
CID 2903059
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7794652
2-(4-chloro-3-methylphenoxy)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43915739
2-(4-chloro-3-methylphenoxy)-N-[1-(4-methylphenyl)propyl]acetamide
CID 17328371

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate (CID 7519166) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate is CCC[C@H](NC(=O)COC(=O)COc1ccc(Cl)c(C)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is VCGRXQSTGFHMBR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-3-7-19(16-8-5-4-6-9-16)23-20(24)13-27-21(25)14-26-17-10-11-18(22)15(2)12-17/h4-6,8-12,19H,3,7,13-14H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 389.88 g/mol, XLogP of 4.23, 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-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 7519166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).