3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid

C15H21NO5 — CID 117476009

IUPAC3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)ccc1OC1CCOCC1
InChIInChI=1S/C15H21NO5/c1-19-14-8-10(12(16)9-15(17)18)2-3-13(14)21-11-4-6-20-7-5-11/h2-3,8,11-12H,4-7,9,16H2,1H3,(H,17,18)
InChIKeyIFTDOZSHNJPFDW-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.73
Rot. Bonds6

About 3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid

3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid (PubChem CID 117476009) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
PubChem CID117476009
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)ccc1OC1CCOCC1
InChIInChI=1S/C15H21NO5/c1-19-14-8-10(12(16)9-15(17)18)2-3-13(14)21-11-4-6-20-7-5-11/h2-3,8,11-12H,4-7,9,16H2,1H3,(H,17,18)
InChIKeyIFTDOZSHNJPFDW-UHFFFAOYSA-N
XLogP1.73
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117475989
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
CID 117496281
3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493373
3-amino-3-(4-cyclopentyloxy-3-ethoxyphenyl)propanoic acid
CID 22022327
3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 117417180
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
3-amino-3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493374
methyl 2-hydroxy-2-[4-methoxy-3-(oxan-4-yloxy)phenyl]acetate
CID 117477504
ethyl 2-hydroxy-2-[4-methoxy-3-(oxan-4-yloxy)phenyl]acetate
CID 117495301
3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid
CID 117427330
3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid
CID 117447910

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid (CID 117476009) is 3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid is COc1cc(C(N)CC(=O)O)ccc1OC1CCOCC1.
What is the InChIKey of 3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid?
The InChIKey is IFTDOZSHNJPFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-19-14-8-10(12(16)9-15(17)18)2-3-13(14)21-11-4-6-20-7-5-11/h2-3,8,11-12H,4-7,9,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid?
3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 117476009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).