[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

C20H19ClN2O4 — CID 8855488

IUPAC[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCc1c(Cl)cccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C20H19ClN2O4/c1-12-17(21)5-4-6-18(12)23-19(24)13(2)27-20(25)14(3)26-16-9-7-15(11-22)8-10-16/h4-10,13-14H,1-3H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyORAGAAQVYRYLAT-UONOGXRCSA-N
MW386.84 g/mol
LogP3.86
Rot. Bonds6

About [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 8855488) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID8855488
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCc1c(Cl)cccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C20H19ClN2O4/c1-12-17(21)5-4-6-18(12)23-19(24)13(2)27-20(25)14(3)26-16-9-7-15(11-22)8-10-16/h4-10,13-14H,1-3H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyORAGAAQVYRYLAT-UONOGXRCSA-N
XLogP3.86
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855281
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983734
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856462
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855742
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855648
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977782
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977779
(2S)-N-(3-chloro-2-methylphenyl)-2-[2-(4-cyanophenoxy)ethylsulfanyl]propanamide
CID 26636473

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (CID 8855488) is [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is Cc1c(Cl)cccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is ORAGAAQVYRYLAT-UONOGXRCSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-12-17(21)5-4-6-18(12)23-19(24)13(2)27-20(25)14(3)26-16-9-7-15(11-22)8-10-16/h4-10,13-14H,1-3H3,(H,23,24)/t13-,14+/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 386.84 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8855488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).