methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate

C22H27NO4 — CID 40655214

IUPACmethyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)18-9-11-19(12-10-18)27-15-16-5-7-17(8-6-16)21(25)23-14-13-20(24)26-4/h5-12H,13-15H2,1-4H3,(H,23,25)
InChIKeyARGMZKKZCCOUOR-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.86
Rot. Bonds7

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

methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate (PubChem CID 40655214) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate
PubChem CID40655214
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namemethyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)18-9-11-19(12-10-18)27-15-16-5-7-17(8-6-16)21(25)23-14-13-20(24)26-4/h5-12H,13-15H2,1-4H3,(H,23,25)
InChIKeyARGMZKKZCCOUOR-UHFFFAOYSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate (CID 40655214) is methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate?
The InChIKey is ARGMZKKZCCOUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)18-9-11-19(12-10-18)27-15-16-5-7-17(8-6-16)21(25)23-14-13-20(24)26-4/h5-12H,13-15H2,1-4H3,(H,23,25).
What are the key properties of methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate?
methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate has a molecular weight of 369.46 g/mol, XLogP of 3.86, 7 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)methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 40655214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).