3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid

C22H27NO5 — CID 3992171

IUPAC3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
SMILESCOc1ccccc1OCC(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)16-11-9-15(10-12-16)17(13-21(25)26)23-20(24)14-28-19-8-6-5-7-18(19)27-4/h5-12,17H,13-14H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyHEBCSMXKYPLRKL-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.70
Rot. Bonds8

About 3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid

3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid (PubChem CID 3992171) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
PubChem CID3992171
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
SMILESCOc1ccccc1OCC(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)16-11-9-15(10-12-16)17(13-21(25)26)23-20(24)14-28-19-8-6-5-7-18(19)27-4/h5-12,17H,13-14H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyHEBCSMXKYPLRKL-UHFFFAOYSA-N
XLogP3.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 7045026
3-(4-ethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 3938884
methyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 18121206
3-[[2-(2-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461296
methyl (3R)-3-(4-fluorophenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 51967900
(3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid
CID 7044999
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
(3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 7045109
2-(2-methoxyphenoxy)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28958838
3-(3,4-dimethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 3511694
2-(4-tert-butylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4984397
(3R)-3-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 7045013

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid (CID 3992171) is 3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid is COc1ccccc1OCC(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid?
The InChIKey is HEBCSMXKYPLRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)16-11-9-15(10-12-16)17(13-21(25)26)23-20(24)14-28-19-8-6-5-7-18(19)27-4/h5-12,17H,13-14H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid?
3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid has a molecular weight of 385.46 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 3992171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).