[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

C23H25N3O5 — CID 7568723

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccccc1C#N)C(C)C
InChIInChI=1S/C23H25N3O5/c1-4-30-19-12-8-6-10-17(19)22(28)26-21(15(2)3)23(29)31-14-20(27)25-18-11-7-5-9-16(18)13-24/h5-12,15,21H,4,14H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyGSCWWMYJWVVTMQ-NRFANRHFSA-N
MW423.47 g/mol
LogP2.89
Rot. Bonds9

About [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 7568723) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID7568723
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccccc1C#N)C(C)C
InChIInChI=1S/C23H25N3O5/c1-4-30-19-12-8-6-10-17(19)22(28)26-21(15(2)3)23(29)31-14-20(27)25-18-11-7-5-9-16(18)13-24/h5-12,15,21H,4,14H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyGSCWWMYJWVVTMQ-NRFANRHFSA-N
XLogP2.89
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568691
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568713
N-(2-cyanophenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955712
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16564881
[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568781
N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2555538
[2-(2-cyanoanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903860
[2-(2-ethylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305782
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9317763
[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573306

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (CID 7568723) is [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccccc1C#N)C(C)C.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is GSCWWMYJWVVTMQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-4-30-19-12-8-6-10-17(19)22(28)26-21(15(2)3)23(29)31-14-20(27)25-18-11-7-5-9-16(18)13-24/h5-12,15,21H,4,14H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 423.47 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7568723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).