[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate

C21H21N3O5 — CID 7884711

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H21N3O5/c1-3-28-18-9-7-16(8-10-18)21(27)23-13-19(25)29-14(2)20(26)24-17-6-4-5-15(11-17)12-22/h4-11,14H,3,13H2,1-2H3,(H,23,27)(H,24,26)/t14-/m0/s1
InChIKeyIYLNJICNUFWSEK-AWEZNQCLSA-N
MW395.42 g/mol
LogP2.26
Rot. Bonds8

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate (PubChem CID 7884711) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
PubChem CID7884711
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H21N3O5/c1-3-28-18-9-7-16(8-10-18)21(27)23-13-19(25)29-14(2)20(26)24-17-6-4-5-15(11-17)12-22/h4-11,14H,3,13H2,1-2H3,(H,23,27)(H,24,26)/t14-/m0/s1
InChIKeyIYLNJICNUFWSEK-AWEZNQCLSA-N
XLogP2.26
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 40742445
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883251
N-(3-cyanophenyl)-4-ethoxybenzamide
CID 2707612
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884563
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 16532557
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783255
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 7831456
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 42901566
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
N-(3-cyanophenyl)-2-ethoxypropanamide
CID 43187565

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate (CID 7884711) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate is CCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate?
The InChIKey is IYLNJICNUFWSEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-3-28-18-9-7-16(8-10-18)21(27)23-13-19(25)29-14(2)20(26)24-17-6-4-5-15(11-17)12-22/h4-11,14H,3,13H2,1-2H3,(H,23,27)(H,24,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate has a molecular weight of 395.42 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate is sourced from PubChem (CID 7884711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).