[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate

C21H21ClN2O5 — CID 26732079

IUPAC[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O5/c1-12(2)23-21(28)24-19(26)13(3)29-20(27)17-7-5-4-6-16(17)18(25)14-8-10-15(22)11-9-14/h4-13H,1-3H3,(H2,23,24,26,28)/t13-/m0/s1
InChIKeyBUVXOHCMAJAERQ-ZDUSSCGKSA-N
MW416.86 g/mol
LogP3.35
Rot. Bonds6

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate (PubChem CID 26732079) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate
PubChem CID26732079
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O5/c1-12(2)23-21(28)24-19(26)13(3)29-20(27)17-7-5-4-6-16(17)18(25)14-8-10-15(22)11-9-14/h4-13H,1-3H3,(H2,23,24,26,28)/t13-/m0/s1
InChIKeyBUVXOHCMAJAERQ-ZDUSSCGKSA-N
XLogP3.35
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate with MolForge

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 16540386
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 97066649
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664694
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-2-fluorobenzoate
CID 46627687
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959482
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540587
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959481
1-O-methyl 2-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] benzene-1,2-dicarboxylate
CID 56504468
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfonylbenzoate
CID 9307981
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(methanesulfonamido)benzoate
CID 46646668
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate
CID 55423388
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 4802993

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate (CID 26732079) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate is CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate?
The InChIKey is BUVXOHCMAJAERQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-12(2)23-21(28)24-19(26)13(3)29-20(27)17-7-5-4-6-16(17)18(25)14-8-10-15(22)11-9-14/h4-13H,1-3H3,(H2,23,24,26,28)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate?
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate has a molecular weight of 416.86 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 26732079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).