[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C20H19FN2O4S — CID 8569202

IUPAC[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESC[C@H](OC(=O)CSc1nc2ccccc2o1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H19FN2O4S/c1-13(19(25)23(2)11-14-6-5-7-15(21)10-14)26-18(24)12-28-20-22-16-8-3-4-9-17(16)27-20/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyDUHIIISNUKHYFA-ZDUSSCGKSA-N
MW402.45 g/mol
LogP3.65
Rot. Bonds7

About [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 8569202) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID8569202
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESC[C@H](OC(=O)CSc1nc2ccccc2o1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H19FN2O4S/c1-13(19(25)23(2)11-14-6-5-7-15(21)10-14)26-18(24)12-28-20-22-16-8-3-4-9-17(16)27-20/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyDUHIIISNUKHYFA-ZDUSSCGKSA-N
XLogP3.65
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate with MolForge

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Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836104
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 9109355
[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 16569913
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 26463191
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55374090
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836198
2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-propan-2-ylacetamide
CID 52888357
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
CID 55998949
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8600784
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836119
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46814114

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 8569202) is [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is C[C@H](OC(=O)CSc1nc2ccccc2o1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is DUHIIISNUKHYFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-13(19(25)23(2)11-14-6-5-7-15(21)10-14)26-18(24)12-28-20-22-16-8-3-4-9-17(16)27-20/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 402.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 8569202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).