3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

C11H13NO4 — CID 82392056

IUPAC3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESNCC(C(=O)O)c1cccc2c1OCCO2
InChIInChI=1S/C11H13NO4/c12-6-8(11(13)14)7-2-1-3-9-10(7)16-5-4-15-9/h1-3,8H,4-6,12H2,(H,13,14)
InChIKeyKFGSVYMTUGOAGS-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.58
Rot. Bonds3

About 3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (PubChem CID 82392056) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
PubChem CID82392056
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESNCC(C(=O)O)c1cccc2c1OCCO2
InChIInChI=1S/C11H13NO4/c12-6-8(11(13)14)7-2-1-3-9-10(7)16-5-4-15-9/h1-3,8H,4-6,12H2,(H,13,14)
InChIKeyKFGSVYMTUGOAGS-UHFFFAOYSA-N
XLogP0.58
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
3-amino-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117397479
3-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117350255
3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346382
(2R)-2-(1,3-benzodioxol-4-yl)-3-hydroxypropanoic acid
CID 57281930
3-amino-2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346381
3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117486105
3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid
CID 117431959
3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117470303
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
CID 171213621
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
CID 22418952
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The IUPAC name of 3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (CID 82392056) is 3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is NCC(C(=O)O)c1cccc2c1OCCO2.
What is the InChIKey of 3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The InChIKey is KFGSVYMTUGOAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c12-6-8(11(13)14)7-2-1-3-9-10(7)16-5-4-15-9/h1-3,8H,4-6,12H2,(H,13,14).
What are the key properties of 3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is sourced from PubChem (CID 82392056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).