butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate

C18H26N2O5 — CID 8934746

IUPACbutyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate
SMILESCCCCOC(=O)c1ccc(O[C@@H](C)C(=O)NC(=O)NC(C)C)cc1
InChIInChI=1S/C18H26N2O5/c1-5-6-11-24-17(22)14-7-9-15(10-8-14)25-13(4)16(21)20-18(23)19-12(2)3/h7-10,12-13H,5-6,11H2,1-4H3,(H2,19,20,21,23)/t13-/m0/s1
InChIKeyNOLYLJLAGSEOFM-ZDUSSCGKSA-N
MW350.42 g/mol
LogP2.64
Rot. Bonds8

About butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate

butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate (PubChem CID 8934746) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate.

Molecular Properties

Compound Namebutyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate
PubChem CID8934746
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namebutyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate
SMILESCCCCOC(=O)c1ccc(O[C@@H](C)C(=O)NC(=O)NC(C)C)cc1
InChIInChI=1S/C18H26N2O5/c1-5-6-11-24-17(22)14-7-9-15(10-8-14)25-13(4)16(21)20-18(23)19-12(2)3/h7-10,12-13H,5-6,11H2,1-4H3,(H2,19,20,21,23)/t13-/m0/s1
InChIKeyNOLYLJLAGSEOFM-ZDUSSCGKSA-N
XLogP2.64
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 24531028
ethyl 3-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate
CID 8890433
pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267194
hexyl 4-(2-phenoxypropanoylamino)benzoate
CID 53265697
methyl 4-[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 2103321
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 95076819
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate
CID 60718466
butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate
CID 7984447
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate?
The IUPAC name of butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate (CID 8934746) is butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate.
What is the SMILES notation for butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate?
The canonical SMILES for butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate is CCCCOC(=O)c1ccc(O[C@@H](C)C(=O)NC(=O)NC(C)C)cc1.
What is the InChIKey of butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate?
The InChIKey is NOLYLJLAGSEOFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-5-6-11-24-17(22)14-7-9-15(10-8-14)25-13(4)16(21)20-18(23)19-12(2)3/h7-10,12-13H,5-6,11H2,1-4H3,(H2,19,20,21,23)/t13-/m0/s1.
What are the key properties of butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate?
butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate has a molecular weight of 350.42 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]oxybenzoate is sourced from PubChem (CID 8934746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).