methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate

C23H28N2O5 — CID 55709187

IUPACmethyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28N2O5/c1-23(2,3)17-7-5-16(6-8-17)22(28)24-14-13-20(26)25-18-9-11-19(12-10-18)30-15-21(27)29-4/h5-12H,13-15H2,1-4H3,(H,24,28)(H,25,26)
InChIKeyLEOOAWNIXDRWED-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.29
Rot. Bonds8

About methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate

methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate (PubChem CID 55709187) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate
PubChem CID55709187
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namemethyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28N2O5/c1-23(2,3)17-7-5-16(6-8-17)22(28)24-14-13-20(26)25-18-9-11-19(12-10-18)30-15-21(27)29-4/h5-12H,13-15H2,1-4H3,(H,24,28)(H,25,26)
InChIKeyLEOOAWNIXDRWED-UHFFFAOYSA-N
XLogP3.29
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate with MolForge

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Related Compounds

N-[3-(4-ethoxyanilino)-3-oxopropyl]-4-methoxybenzamide
CID 46755855
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358
methyl 4-[[2-[2-(4-tert-butylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7855555
methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate
CID 40655214
methyl 2-[[4-[[2-(4-ethoxyphenoxy)acetyl]amino]benzoyl]amino]acetate
CID 46637026
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 9328171
4-[[2-(4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 7703623
methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695156
methyl 3-[[4-[(2-aminoacetyl)amino]benzoyl]amino]propanoate;hydrochloride
CID 119277484
4-(3-benzamidopropanoylamino)-N-(4-methoxyphenyl)benzamide
CID 8884300
methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
2-[4-[(4-tert-butylbenzoyl)amino]phenoxy]acetate
CID 6952976

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate (CID 55709187) is methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate?
The InChIKey is LEOOAWNIXDRWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-23(2,3)17-7-5-16(6-8-17)22(28)24-14-13-20(26)25-18-9-11-19(12-10-18)30-15-21(27)29-4/h5-12H,13-15H2,1-4H3,(H,24,28)(H,25,26).
What are the key properties of methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate?
methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate has a molecular weight of 412.49 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]phenoxy]acetate is sourced from PubChem (CID 55709187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).