[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate

C23H24FN3O5S — CID 35966276

IUPAC[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C23H24FN3O5S/c1-14(19(28)27(3)12-15-7-6-8-16(24)11-15)32-20(29)17-9-4-5-10-18(17)33-13-23(2)21(30)25-22(31)26-23/h4-11,14H,12-13H2,1-3H3,(H2,25,26,30,31)/t14-,23-/m1/s1
InChIKeyLZEAUEORDXJXHZ-QKFKETGDSA-N
MW473.53 g/mol
LogP2.72
Rot. Bonds8

About [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate

[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate (PubChem CID 35966276) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
PubChem CID35966276
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C23H24FN3O5S/c1-14(19(28)27(3)12-15-7-6-8-16(24)11-15)32-20(29)17-9-4-5-10-18(17)33-13-23(2)21(30)25-22(31)26-23/h4-11,14H,12-13H2,1-3H3,(H2,25,26,30,31)/t14-,23-/m1/s1
InChIKeyLZEAUEORDXJXHZ-QKFKETGDSA-N
XLogP2.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8517600
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508513
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46814114
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]benzoate
CID 42912854
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 46814083
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 43051207
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8535836
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 25326377
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
CID 95788331
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8521999

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate?
The IUPAC name of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate (CID 35966276) is [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate.
What is the SMILES notation for [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate?
The canonical SMILES for [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate is C[C@@H](OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate?
The InChIKey is LZEAUEORDXJXHZ-QKFKETGDSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-14(19(28)27(3)12-15-7-6-8-16(24)11-15)32-20(29)17-9-4-5-10-18(17)33-13-23(2)21(30)25-22(31)26-23/h4-11,14H,12-13H2,1-3H3,(H2,25,26,30,31)/t14-,23-/m1/s1.
What are the key properties of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate?
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate has a molecular weight of 473.53 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 35966276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).