[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate

C20H19ClN2O4 — CID 7984338

IUPAC[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O4/c1-13(16-5-7-17(21)8-6-16)23-19(24)12-26-20(25)14(2)27-18-9-3-15(11-22)4-10-18/h3-10,13-14H,12H2,1-2H3,(H,23,24)/t13-,14-/m0/s1
InChIKeyQLCGTPHXQWRHBT-KBPBESRZSA-N
MW386.84 g/mol
LogP3.40
Rot. Bonds7

About [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7984338) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7984338
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O4/c1-13(16-5-7-17(21)8-6-16)23-19(24)12-26-20(25)14(2)27-18-9-3-15(11-22)4-10-18/h3-10,13-14H,12H2,1-2H3,(H,23,24)/t13-,14-/m0/s1
InChIKeyQLCGTPHXQWRHBT-KBPBESRZSA-N
XLogP3.40
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977706
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7671146
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8510584
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868247
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[2-(2,4-dichloroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984198
2-(4-chlorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977951
(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
CID 7913075
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 8579581
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977928
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983854

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 7984338) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is QLCGTPHXQWRHBT-KBPBESRZSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-13(16-5-7-17(21)8-6-16)23-19(24)12-26-20(25)14(2)27-18-9-3-15(11-22)4-10-18/h3-10,13-14H,12H2,1-2H3,(H,23,24)/t13-,14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 386.84 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 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] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7984338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).