[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate

C20H20FN3O5 — CID 9269841

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H20FN3O5/c1-12(19(27)24-15-9-7-14(8-10-15)23-13(2)25)29-18(26)11-22-20(28)16-5-3-4-6-17(16)21/h3-10,12H,11H2,1-2H3,(H,22,28)(H,23,25)(H,24,27)/t12-/m0/s1
InChIKeyFQWUORBIPAZWJF-LBPRGKRZSA-N
MW401.39 g/mol
LogP2.08
Rot. Bonds7

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate (PubChem CID 9269841) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
PubChem CID9269841
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H20FN3O5/c1-12(19(27)24-15-9-7-14(8-10-15)23-13(2)25)29-18(26)11-22-20(28)16-5-3-4-6-17(16)21/h3-10,12H,11H2,1-2H3,(H,22,28)(H,23,25)(H,24,27)/t12-/m0/s1
InChIKeyFQWUORBIPAZWJF-LBPRGKRZSA-N
XLogP2.08
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9269844
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270269
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9269936
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8736003
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735955
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 2548014
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602043
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 7992387
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735978
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 8521447
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3385077
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-fluorobenzoate
CID 7864203

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate (CID 9269841) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate is CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2ccccc2F)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate?
The InChIKey is FQWUORBIPAZWJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-12(19(27)24-15-9-7-14(8-10-15)23-13(2)25)29-18(26)11-22-20(28)16-5-3-4-6-17(16)21/h3-10,12H,11H2,1-2H3,(H,22,28)(H,23,25)(H,24,27)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate has a molecular weight of 401.39 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 9269841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).