[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate

C20H28N2O6 — CID 8740916

IUPAC[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)cc1
InChIInChI=1S/C20H28N2O6/c1-5-12-27-16-8-6-15(7-9-16)17(23)10-11-18(24)28-14(4)19(25)22-20(26)21-13(2)3/h6-9,13-14H,5,10-12H2,1-4H3,(H2,21,22,25,26)/t14-/m0/s1
InChIKeyCYGVRYUSCWUZDW-AWEZNQCLSA-N
MW392.45 g/mol
LogP2.60
Rot. Bonds10

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate (PubChem CID 8740916) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
PubChem CID8740916
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)cc1
InChIInChI=1S/C20H28N2O6/c1-5-12-27-16-8-6-15(7-9-16)17(23)10-11-18(24)28-14(4)19(25)22-20(26)21-13(2)3/h6-9,13-14H,5,10-12H2,1-4H3,(H2,21,22,25,26)/t14-/m0/s1
InChIKeyCYGVRYUSCWUZDW-AWEZNQCLSA-N
XLogP2.60
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189737
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 29433528
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8957417
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate
CID 95788326
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521344
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133115
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750869
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 46622273
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16503892
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8944054
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
N-butan-2-yl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78773838

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate (CID 8740916) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate is CCCOc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The InChIKey is CYGVRYUSCWUZDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-5-12-27-16-8-6-15(7-9-16)17(23)10-11-18(24)28-14(4)19(25)22-20(26)21-13(2)3/h6-9,13-14H,5,10-12H2,1-4H3,(H2,21,22,25,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate?
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate has a molecular weight of 392.45 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate is sourced from PubChem (CID 8740916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).