3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid

C11H15NO4 — CID 53417363

IUPAC3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid
SMILESCOCOc1cccc(C(N)CC(=O)O)c1
InChIInChI=1S/C11H15NO4/c1-15-7-16-9-4-2-3-8(5-9)10(12)6-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
InChIKeyPUNQTUQIUFKRBE-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.14
Rot. Bonds6

About 3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid

3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid (PubChem CID 53417363) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid
PubChem CID53417363
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid
SMILESCOCOc1cccc(C(N)CC(=O)O)c1
InChIInChI=1S/C11H15NO4/c1-15-7-16-9-4-2-3-8(5-9)10(12)6-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
InChIKeyPUNQTUQIUFKRBE-UHFFFAOYSA-N
XLogP1.14
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
ethyl 2-[4-[2-amino-2-[3-(methoxymethoxy)phenyl]ethyl]phenyl]acetate
CID 139758116
methyl (3R)-3-amino-3-(3-ethoxyphenyl)propanoate;hydrochloride
CID 171248203
3-amino-3-(3-ethoxyphenyl)-N-ethylpropanamide
CID 112508347
3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid
CID 135367624
(3S)-3-amino-3-[3-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 135366920
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 117417180
3-amino-3-(3-methylsulfonylphenyl)propanoic acid
CID 117359940
(3S)-3-amino-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
CID 135366938
3-amino-N-[3-(2-methoxyethoxy)phenyl]-3-phenylpropanamide
CID 119949876

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid (CID 53417363) is 3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid is COCOc1cccc(C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid?
The InChIKey is PUNQTUQIUFKRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-15-7-16-9-4-2-3-8(5-9)10(12)6-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14).
What are the key properties of 3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid?
3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid is sourced from PubChem (CID 53417363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).