3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid

C16H17NO4 — CID 135367552

IUPAC3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid
SMILESCOc1ccccc1Oc1ccc(C(N)CC(=O)O)cc1
InChIInChI=1S/C16H17NO4/c1-20-14-4-2-3-5-15(14)21-12-8-6-11(7-9-12)13(17)10-16(18)19/h2-9,13H,10,17H2,1H3,(H,18,19)
InChIKeyGJDXYRSHEUBETB-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.96
Rot. Bonds6

About 3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid

3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid (PubChem CID 135367552) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid
PubChem CID135367552
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid
SMILESCOc1ccccc1Oc1ccc(C(N)CC(=O)O)cc1
InChIInChI=1S/C16H17NO4/c1-20-14-4-2-3-5-15(14)21-12-8-6-11(7-9-12)13(17)10-16(18)19/h2-9,13H,10,17H2,1H3,(H,18,19)
InChIKeyGJDXYRSHEUBETB-UHFFFAOYSA-N
XLogP2.96
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate
CID 171242566
methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249296
(3S)-3-amino-3-(4-methoxy-3-phenylphenyl)propanoic acid
CID 135366641
methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate
CID 171238957
3-amino-1-(2-methoxyphenyl)-3-phenylpropan-1-one
CID 116553157
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
3-amino-N-[1-(2-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 119948894
(3S)-3-amino-3-[3-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 135366920
(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 776432

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid (CID 135367552) is 3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid is COc1ccccc1Oc1ccc(C(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid?
The InChIKey is GJDXYRSHEUBETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-20-14-4-2-3-5-15(14)21-12-8-6-11(7-9-12)13(17)10-16(18)19/h2-9,13H,10,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid?
3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(2-methoxyphenoxy)phenyl]propanoic acid is sourced from PubChem (CID 135367552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).