[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C22H26N2O6 — CID 8647080

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H26N2O6/c1-14(19(25)24-17-8-6-7-9-18(17)28-5)29-20(26)15-10-12-16(13-11-15)23-21(27)30-22(2,3)4/h6-14H,1-5H3,(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyWZCCXAUHEYQRIQ-AWEZNQCLSA-N
MW414.46 g/mol
LogP4.23
Rot. Bonds6

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8647080) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8647080
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H26N2O6/c1-14(19(25)24-17-8-6-7-9-18(17)28-5)29-20(26)15-10-12-16(13-11-15)23-21(27)30-22(2,3)4/h6-14H,1-5H3,(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyWZCCXAUHEYQRIQ-AWEZNQCLSA-N
XLogP4.23
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383794
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383772
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647289
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383791
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647287
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383782
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7478119
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383786
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383790
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647129
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752987

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8647080) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is COc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is WZCCXAUHEYQRIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-14(19(25)24-17-8-6-7-9-18(17)28-5)29-20(26)15-10-12-16(13-11-15)23-21(27)30-22(2,3)4/h6-14H,1-5H3,(H,23,27)(H,24,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 414.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8647080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).