[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate

C21H30N2O5 — CID 7844796

IUPAC[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H30N2O5/c1-3-4-14-27-18-12-10-16(11-13-18)20(25)28-15(2)19(24)23-21(26)22-17-8-6-5-7-9-17/h10-13,15,17H,3-9,14H2,1-2H3,(H2,22,23,24,26)/t15-/m1/s1
InChIKeyNTGRVYGBPOZTNU-OAHLLOKOSA-N
MW390.48 g/mol
LogP3.57
Rot. Bonds8

About [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate (PubChem CID 7844796) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
PubChem CID7844796
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H30N2O5/c1-3-4-14-27-18-12-10-16(11-13-18)20(25)28-15(2)19(24)23-21(26)22-17-8-6-5-7-9-17/h10-13,15,17H,3-9,14H2,1-2H3,(H2,22,23,24,26)/t15-/m1/s1
InChIKeyNTGRVYGBPOZTNU-OAHLLOKOSA-N
XLogP3.57
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211747
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 55358871
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562904
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 15978144
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585392
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133587
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761509
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828115
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42970779
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46608884
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954828

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate?
The IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate (CID 7844796) is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate.
What is the SMILES notation for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate?
The canonical SMILES for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC2CCCCC2)cc1.
What is the InChIKey of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate?
The InChIKey is NTGRVYGBPOZTNU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-3-4-14-27-18-12-10-16(11-13-18)20(25)28-15(2)19(24)23-21(26)22-17-8-6-5-7-9-17/h10-13,15,17H,3-9,14H2,1-2H3,(H2,22,23,24,26)/t15-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate?
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate has a molecular weight of 390.48 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate is sourced from PubChem (CID 7844796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).