[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C19H19F2NO4S — CID 8014086

IUPAC[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N[C@H](C)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2NO4S/c1-11(14-6-4-12(20)8-16(14)21)22-18(23)10-26-19(24)15-7-5-13(27-3)9-17(15)25-2/h4-9,11H,10H2,1-3H3,(H,22,23)/t11-/m1/s1
InChIKeyQALZDJOGWPILQN-LLVKDONJSA-N
MW395.43 g/mol
LogP3.73
Rot. Bonds7

About [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 8014086) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID8014086
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N[C@H](C)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2NO4S/c1-11(14-6-4-12(20)8-16(14)21)22-18(23)10-26-19(24)15-7-5-13(27-3)9-17(15)25-2/h4-9,11H,10H2,1-3H3,(H,22,23)/t11-/m1/s1
InChIKeyQALZDJOGWPILQN-LLVKDONJSA-N
XLogP3.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 8014086) is [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)N[C@H](C)c1ccc(F)cc1F.
What is the InChIKey of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is QALZDJOGWPILQN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c1-11(14-6-4-12(20)8-16(14)21)22-18(23)10-26-19(24)15-7-5-13(27-3)9-17(15)25-2/h4-9,11H,10H2,1-3H3,(H,22,23)/t11-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 395.43 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 8014086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).