[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

C22H24FN3O5 — CID 2396569

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C22H24FN3O5/c1-13(2)20(26-21(29)15-4-6-16(23)7-5-15)22(30)31-12-19(28)25-18-10-8-17(9-11-18)24-14(3)27/h4-11,13,20H,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyZGHMBPNJKBXXOG-FQEVSTJZSA-N
MW429.45 g/mol
LogP2.72
Rot. Bonds8

About [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 2396569) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID2396569
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C22H24FN3O5/c1-13(2)20(26-21(29)15-4-6-16(23)7-5-15)22(30)31-12-19(28)25-18-10-8-17(9-11-18)24-14(3)27/h4-11,13,20H,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyZGHMBPNJKBXXOG-FQEVSTJZSA-N
XLogP2.72
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9502237
N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 2118550
ethyl N-[4-(butyrylamino)benzoyl]glycinate
CID 2201382
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2358073
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2358436
[2-(N-methylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
CID 2380399
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 2416741
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2417658
[2-[4-[Ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2434380
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
CID 2463526
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate
CID 2511223
[2-(4-Carbamoylanilino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 3549127

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 2396569) is [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is ZGHMBPNJKBXXOG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-13(2)20(26-21(29)15-4-6-16(23)7-5-15)22(30)31-12-19(28)25-18-10-8-17(9-11-18)24-14(3)27/h4-11,13,20H,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/t20-/m0/s1.
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 429.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2396569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).