[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

C21H20FN3O4 — CID 8663018

IUPAC[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESC[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4/c1-13(15-3-7-17(22)8-4-15)24-20(27)14(2)29-21(28)16-5-9-18(10-6-16)25-19(26)11-12-23/h3-10,13-14H,11H2,1-2H3,(H,24,27)(H,25,26)/t13-,14+/m1/s1
InChIKeySWRZIZQBPLYBFR-KGLIPLIRSA-N
MW397.41 g/mol
LogP3.10
Rot. Bonds7

About [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 8663018) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID8663018
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESC[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4/c1-13(15-3-7-17(22)8-4-15)24-20(27)14(2)29-21(28)16-5-9-18(10-6-16)25-19(26)11-12-23/h3-10,13-14H,11H2,1-2H3,(H,24,27)(H,25,26)/t13-,14+/m1/s1
InChIKeySWRZIZQBPLYBFR-KGLIPLIRSA-N
XLogP3.10
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 46792999
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 55418940
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808218
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203923
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662951
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808387
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662901
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662894
N-[4-[(2-cyanoacetyl)amino]phenyl]-4-fluorobenzamide
CID 108922462

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (CID 8663018) is [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is SWRZIZQBPLYBFR-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-13(15-3-7-17(22)8-4-15)24-20(27)14(2)29-21(28)16-5-9-18(10-6-16)25-19(26)11-12-23/h3-10,13-14H,11H2,1-2H3,(H,24,27)(H,25,26)/t13-,14+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 397.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 8663018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).