3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid

C19H21NO4 — CID 45461286

IUPAC3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C)c(OCC(=O)NC(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C19H21NO4/c1-13-8-9-14(2)17(10-13)24-12-18(21)20-16(11-19(22)23)15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyLRVZBCGGPIHIEC-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.01
Rot. Bonds7

About 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid

3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 45461286) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid
PubChem CID45461286
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C)c(OCC(=O)NC(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C19H21NO4/c1-13-8-9-14(2)17(10-13)24-12-18(21)20-16(11-19(22)23)15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyLRVZBCGGPIHIEC-UHFFFAOYSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid
CID 7044999
2-(2,5-dimethylphenoxy)-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]acetamide
CID 95778372
N'-[2-(2,5-dimethylphenoxy)acetyl]-3,3-diphenylpropanehydrazide
CID 7943424
3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461281
2-(2,5-dimethylphenoxy)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43909084
2-(2,4-dimethylphenoxy)-N-(1-phenylpropyl)acetamide
CID 17328158
(3R)-3-(4-methylphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 9429721
3-[[2-(2-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461296
3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461596
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
2-(2,5-dimethylphenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031567
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 43877584

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid (CID 45461286) is 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid is Cc1ccc(C)c(OCC(=O)NC(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is LRVZBCGGPIHIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-8-9-14(2)17(10-13)24-12-18(21)20-16(11-19(22)23)15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid?
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 45461286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).