3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid

C15H21NO4 — CID 117447910

IUPAC3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid
SMILESCOc1ccc(C2CCOCC2)cc1C(N)CC(=O)O
InChIInChI=1S/C15H21NO4/c1-19-14-3-2-11(10-4-6-20-7-5-10)8-12(14)13(16)9-15(17)18/h2-3,8,10,13H,4-7,9,16H2,1H3,(H,17,18)
InChIKeyFDGVGLAAZFZQPK-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.06
Rot. Bonds5

About 3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid

3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid (PubChem CID 117447910) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid
PubChem CID117447910
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid
SMILESCOc1ccc(C2CCOCC2)cc1C(N)CC(=O)O
InChIInChI=1S/C15H21NO4/c1-19-14-3-2-11(10-4-6-20-7-5-10)8-12(14)13(16)9-15(17)18/h2-3,8,10,13H,4-7,9,16H2,1H3,(H,17,18)
InChIKeyFDGVGLAAZFZQPK-UHFFFAOYSA-N
XLogP2.06
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid
CID 117415323
2-[2-methoxy-5-(oxan-4-yl)phenyl]acetic acid
CID 117379181
2-amino-1-[2-methoxy-5-(oxan-4-yl)phenyl]ethanol
CID 117381624
4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid
CID 117494216
3-[2-methoxy-5-(oxan-4-yl)phenyl]butan-1-amine
CID 117413737
3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117476009
3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117350559
ethyl 2-(5-cyclopentyl-2-methoxyphenyl)-2-hydroxyacetate
CID 117446205
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082
3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117401252
1-[[2-methoxy-5-(oxan-4-yl)phenyl]methyl]cyclopropan-1-amine
CID 117408208

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid (CID 117447910) is 3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid is COc1ccc(C2CCOCC2)cc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid?
The InChIKey is FDGVGLAAZFZQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-14-3-2-11(10-4-6-20-7-5-10)8-12(14)13(16)9-15(17)18/h2-3,8,10,13H,4-7,9,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid?
3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 117447910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).