[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C18H25N3O6 — CID 8647035

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)[C@@H](OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)NC(N)=O
InChIInChI=1S/C18H25N3O6/c1-10(2)13(14(22)21-16(19)24)26-15(23)11-6-8-12(9-7-11)20-17(25)27-18(3,4)5/h6-10,13H,1-5H3,(H,20,25)(H3,19,21,22,24)/t13-/m1/s1
InChIKeyOWIHYXKPRFIBMH-CYBMUJFWSA-N
MW379.41 g/mol
LogP2.41
Rot. Bonds5

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8647035) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8647035
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)[C@@H](OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)NC(N)=O
InChIInChI=1S/C18H25N3O6/c1-10(2)13(14(22)21-16(19)24)26-15(23)11-6-8-12(9-7-11)20-17(25)27-18(3,4)5/h6-10,13H,1-5H3,(H,20,25)(H3,19,21,22,24)/t13-/m1/s1
InChIKeyOWIHYXKPRFIBMH-CYBMUJFWSA-N
XLogP2.41
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383772
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
[(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
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647129
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 55425185
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383786
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383782
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383794
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8647035) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)[C@@H](OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is OWIHYXKPRFIBMH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-10(2)13(14(22)21-16(19)24)26-15(23)11-6-8-12(9-7-11)20-17(25)27-18(3,4)5/h6-10,13H,1-5H3,(H,20,25)(H3,19,21,22,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 379.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8647035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).