methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate

C18H27NO4 — CID 78773025

IUPACmethyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO4/c1-18(2,3)14-7-9-15(10-8-14)23-13-5-6-16(20)19-12-11-17(21)22-4/h7-10H,5-6,11-13H2,1-4H3,(H,19,20)
InChIKeyVJAGXZPAGNCGLH-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.82
Rot. Bonds8

About methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate

methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate (PubChem CID 78773025) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate
PubChem CID78773025
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namemethyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO4/c1-18(2,3)14-7-9-15(10-8-14)23-13-5-6-16(20)19-12-11-17(21)22-4/h7-10H,5-6,11-13H2,1-4H3,(H,19,20)
InChIKeyVJAGXZPAGNCGLH-UHFFFAOYSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
N-(2-amino-2-methylpropyl)-4-(4-tert-butylphenoxy)butanamide
CID 119626635
N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]cyclopropanecarboxamide
CID 51153172
4-(4-tert-butylphenoxy)-N-(2-pyridin-2-ylethyl)butanamide
CID 78784602
4-(4-tert-butylphenoxy)-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]butanamide
CID 97247433
3-(4-tert-butylphenoxy)-N-ethylpropanamide
CID 60630698
methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate
CID 40655214
N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide
CID 108541737
N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 108572968
4-(4-tert-butylphenoxy)butanamide
CID 82041345
4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide
CID 55957830
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate?
The IUPAC name of methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate (CID 78773025) is methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate.
What is the SMILES notation for methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate?
The canonical SMILES for methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate is COC(=O)CCNC(=O)CCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate?
The InChIKey is VJAGXZPAGNCGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-18(2,3)14-7-9-15(10-8-14)23-13-5-6-16(20)19-12-11-17(21)22-4/h7-10H,5-6,11-13H2,1-4H3,(H,19,20).
What are the key properties of methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate?
methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate has a molecular weight of 321.42 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate is sourced from PubChem (CID 78773025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).