3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid

C12H15NO5 — CID 117385448

IUPAC3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
SMILESCOc1ccc2c(c1C(CN)C(=O)O)COCO2
InChIInChI=1S/C12H15NO5/c1-16-10-3-2-9-8(5-17-6-18-9)11(10)7(4-13)12(14)15/h2-3,7H,4-6,13H2,1H3,(H,14,15)
InChIKeyBJDYUJWDIGVQIN-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.69
Rot. Bonds4

About 3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid

3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid (PubChem CID 117385448) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
PubChem CID117385448
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
SMILESCOc1ccc2c(c1C(CN)C(=O)O)COCO2
InChIInChI=1S/C12H15NO5/c1-16-10-3-2-9-8(5-17-6-18-9)11(10)7(4-13)12(14)15/h2-3,7H,4-6,13H2,1H3,(H,14,15)
InChIKeyBJDYUJWDIGVQIN-UHFFFAOYSA-N
XLogP0.69
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117348748
3-amino-2-(6-chloro-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117397484
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117385454
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383598
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627
3-amino-2-(2-methoxynaphthalen-1-yl)propanoic acid
CID 117364728
(6-methoxy-4H-1,3-benzodioxin-5-yl)methanesulfonyl chloride
CID 117446964
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117321952
2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117466612
3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117397486
3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid
CID 84694007
3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117385437

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid?
The IUPAC name of 3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid (CID 117385448) is 3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid is COc1ccc2c(c1C(CN)C(=O)O)COCO2.
What is the InChIKey of 3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid?
The InChIKey is BJDYUJWDIGVQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-16-10-3-2-9-8(5-17-6-18-9)11(10)7(4-13)12(14)15/h2-3,7H,4-6,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid?
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid is sourced from PubChem (CID 117385448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).