2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

C13H17NO4 — CID 117381037

IUPAC2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCCc1cc2c(cc1CC(N)C(=O)O)OCCO2
InChIInChI=1S/C13H17NO4/c1-2-8-6-11-12(18-4-3-17-11)7-9(8)5-10(14)13(15)16/h6-7,10H,2-5,14H2,1H3,(H,15,16)
InChIKeyMAGNQAAMPHFVCX-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.97
Rot. Bonds4

About 2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (PubChem CID 117381037) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
PubChem CID117381037
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCCc1cc2c(cc1CC(N)C(=O)O)OCCO2
InChIInChI=1S/C13H17NO4/c1-2-8-6-11-12(18-4-3-17-11)7-9(8)5-10(14)13(15)16/h6-7,10H,2-5,14H2,1H3,(H,15,16)
InChIKeyMAGNQAAMPHFVCX-UHFFFAOYSA-N
XLogP0.97
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 117435271
2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117435269
2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117390651
(2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 167934683
2-amino-3-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117322838
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid
CID 177167869
ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 170884675
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 129462959
2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid
CID 67984959
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The IUPAC name of 2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (CID 117381037) is 2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is CCc1cc2c(cc1CC(N)C(=O)O)OCCO2.
What is the InChIKey of 2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The InChIKey is MAGNQAAMPHFVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-8-6-11-12(18-4-3-17-11)7-9(8)5-10(14)13(15)16/h6-7,10H,2-5,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is sourced from PubChem (CID 117381037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).