[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate

C20H19N3O5 — CID 7882309

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
SMILESCOc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C20H19N3O5/c1-13(19(25)23-17-9-4-3-6-15(17)11-21)28-18(24)12-22-20(26)14-7-5-8-16(10-14)27-2/h3-10,13H,12H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyKZEDTSDWFMJHIF-ZDUSSCGKSA-N
MW381.39 g/mol
LogP1.87
Rot. Bonds7

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate (PubChem CID 7882309) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
PubChem CID7882309
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
SMILESCOc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C20H19N3O5/c1-13(19(25)23-17-9-4-3-6-15(17)11-21)28-18(24)12-22-20(26)14-7-5-8-16(10-14)27-2/h3-10,13H,12H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyKZEDTSDWFMJHIF-ZDUSSCGKSA-N
XLogP1.87
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 46791832
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate
CID 8792692
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 2082200
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882159
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 46791507
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882302
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363900
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884292
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7899281
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363856
N-benzyl-3-[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]oxybenzamide
CID 9253400

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate (CID 7882309) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate is COc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate?
The InChIKey is KZEDTSDWFMJHIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-13(19(25)23-17-9-4-3-6-15(17)11-21)28-18(24)12-22-20(26)14-7-5-8-16(10-14)27-2/h3-10,13H,12H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate has a molecular weight of 381.39 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 7882309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).