[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C22H26N2O5 — CID 8520999

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C22H26N2O5/c1-15(19(25)24(5)18-12-7-6-8-13-18)28-20(26)16-10-9-11-17(14-16)23-21(27)29-22(2,3)4/h6-15H,1-5H3,(H,23,27)/t15-/m1/s1
InChIKeyMDQYCNHVVVTKHO-OAHLLOKOSA-N
MW398.46 g/mol
LogP4.24
Rot. Bonds5

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8520999) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8520999
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C22H26N2O5/c1-15(19(25)24(5)18-12-7-6-8-13-18)28-20(26)16-10-9-11-17(14-16)23-21(27)29-22(2,3)4/h6-15H,1-5H3,(H,23,27)/t15-/m1/s1
InChIKeyMDQYCNHVVVTKHO-OAHLLOKOSA-N
XLogP4.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

tert-butyl N-[3-[methyl(phenyl)carbamoyl]phenyl]carbamate
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[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
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[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
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[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8520999) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is C[C@@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is MDQYCNHVVVTKHO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15(19(25)24(5)18-12-7-6-8-13-18)28-20(26)16-10-9-11-17(14-16)23-21(27)29-22(2,3)4/h6-15H,1-5H3,(H,23,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 398.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8520999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).