3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid

C19H21NO5 — CID 3630383

IUPAC3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)COc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H21NO5/c1-13(2)18(19(22)23)20-17(21)12-24-14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11,13,18H,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyJCYBPZRWDCQBJT-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.08
Rot. Bonds8

About 3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid

3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid (PubChem CID 3630383) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
PubChem CID3630383
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)COc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H21NO5/c1-13(2)18(19(22)23)20-17(21)12-24-14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11,13,18H,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyJCYBPZRWDCQBJT-UHFFFAOYSA-N
XLogP3.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoate
CID 2334236
(2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 119359613
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
(2R)-3-methyl-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]butanoic acid
CID 9157303
N-[(2R)-butan-2-yl]-2-(4-phenoxyphenoxy)acetamide
CID 7611072
(2R)-3-methyl-2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butanoic acid
CID 119368130
(2R)-3-methyl-2-[[2-(4-propylphenoxy)acetyl]amino]butanoic acid
CID 9157214
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 3530351
2-phenoxy-N-propan-2-ylacetamide
CID 3614481
N-(1-bromo-3-methylbutan-2-yl)-2-phenoxyacetamide
CID 114316131
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8848578
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-phenylbutan-2-yl)butanamide
CID 55944631

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid (CID 3630383) is 3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid is CC(C)C(NC(=O)COc1ccc(Oc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid?
The InChIKey is JCYBPZRWDCQBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-13(2)18(19(22)23)20-17(21)12-24-14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11,13,18H,12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid?
3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 3630383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).