3-(4-benzylphenoxy)-2-(methylamino)propanoic acid

C17H19NO3 — CID 62273170

IUPAC3-(4-benzylphenoxy)-2-(methylamino)propanoic acid
SMILESCNC(COc1ccc(Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H19NO3/c1-18-16(17(19)20)12-21-15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10,16,18H,11-12H2,1H3,(H,19,20)
InChIKeyMPHUWZQMWJOMAD-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.33
Rot. Bonds7

About 3-(4-benzylphenoxy)-2-(methylamino)propanoic acid

3-(4-benzylphenoxy)-2-(methylamino)propanoic acid (PubChem CID 62273170) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-(4-benzylphenoxy)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-benzylphenoxy)-2-(methylamino)propanoic acid
PubChem CID62273170
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-(4-benzylphenoxy)-2-(methylamino)propanoic acid
SMILESCNC(COc1ccc(Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H19NO3/c1-18-16(17(19)20)12-21-15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10,16,18H,11-12H2,1H3,(H,19,20)
InChIKeyMPHUWZQMWJOMAD-UHFFFAOYSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid
CID 62337887
1-(4-benzylphenoxy)-3-(methylamino)propan-2-ol
CID 62274722
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-3-(2-chlorophenoxy)-2-(methylamino)propanoic acid
CID 142490833
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 66955250
2-(methylamino)-3-quinolin-7-yloxypropanoic acid
CID 107314757
(2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid
CID 170897243
2-(methylamino)-3-(4-phenylphenoxy)propan-1-ol
CID 64809575
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
2-(4-benzylphenoxy)acetaldehyde;methanol
CID 142103136

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylphenoxy)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(4-benzylphenoxy)-2-(methylamino)propanoic acid (CID 62273170) is 3-(4-benzylphenoxy)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(4-benzylphenoxy)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(4-benzylphenoxy)-2-(methylamino)propanoic acid is CNC(COc1ccc(Cc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-(4-benzylphenoxy)-2-(methylamino)propanoic acid?
The InChIKey is MPHUWZQMWJOMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-18-16(17(19)20)12-21-15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10,16,18H,11-12H2,1H3,(H,19,20).
What are the key properties of 3-(4-benzylphenoxy)-2-(methylamino)propanoic acid?
3-(4-benzylphenoxy)-2-(methylamino)propanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylphenoxy)-2-(methylamino)propanoic acid is sourced from PubChem (CID 62273170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).