[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C19H27N3O6 — CID 8646997

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27N3O6/c1-12(2)10-20-17(25)22-15(23)11-27-16(24)13-6-8-14(9-7-13)21-18(26)28-19(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,21,26)(H2,20,22,23,25)
InChIKeyLJAHSBQGZBOLQM-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.67
Rot. Bonds6

About [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8646997) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8646997
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27N3O6/c1-12(2)10-20-17(25)22-15(23)11-27-16(24)13-6-8-14(9-7-13)21-18(26)28-19(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,21,26)(H2,20,22,23,25)
InChIKeyLJAHSBQGZBOLQM-UHFFFAOYSA-N
XLogP2.67
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2527547
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646798
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538101
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504422
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646726
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646896
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985884
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511945
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646638
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529157
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646803

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8646997) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)CNC(=O)NC(=O)COC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is LJAHSBQGZBOLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-12(2)10-20-17(25)22-15(23)11-27-16(24)13-6-8-14(9-7-13)21-18(26)28-19(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,21,26)(H2,20,22,23,25).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8646997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).