[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate

C18H24F2N2O6 — CID 8576332

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)ccc1OC(F)F
InChIInChI=1S/C18H24F2N2O6/c1-6-26-13-9-11(7-8-12(13)28-16(19)20)15(24)27-10(2)14(23)21-17(25)22-18(3,4)5/h7-10,16H,6H2,1-5H3,(H2,21,22,23,25)/t10-/m0/s1
InChIKeyZQRZLIYIOHRPSV-JTQLQIEISA-N
MW402.39 g/mol
LogP2.86
Rot. Bonds7

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate (PubChem CID 8576332) has the molecular formula C18H24F2N2O6 and a molecular weight of 402.39 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
PubChem CID8576332
Molecular FormulaC18H24F2N2O6
Molecular Weight402.39 g/mol
Exact Mass402.16
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)ccc1OC(F)F
InChIInChI=1S/C18H24F2N2O6/c1-6-26-13-9-11(7-8-12(13)28-16(19)20)15(24)27-10(2)14(23)21-17(25)22-18(3,4)5/h7-10,16H,6H2,1-5H3,(H2,21,22,23,25)/t10-/m0/s1
InChIKeyZQRZLIYIOHRPSV-JTQLQIEISA-N
XLogP2.86
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 8576307
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712183
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7542290
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 42972265
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 9298171
N-(tert-butylcarbamoyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]acetamide
CID 46405970
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213942
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535397
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667441
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952988
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 42970974
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740355

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate (CID 8576332) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate is CCOc1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)ccc1OC(F)F.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The InChIKey is ZQRZLIYIOHRPSV-JTQLQIEISA-N. The full InChI is InChI=1S/C18H24F2N2O6/c1-6-26-13-9-11(7-8-12(13)28-16(19)20)15(24)27-10(2)14(23)21-17(25)22-18(3,4)5/h7-10,16H,6H2,1-5H3,(H2,21,22,23,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate has a molecular weight of 402.39 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate is sourced from PubChem (CID 8576332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).