3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

C12H15NO4S — CID 117426583

IUPAC3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCSc1c(C(N)CC(=O)O)ccc2c1OCCO2
InChIInChI=1S/C12H15NO4S/c1-18-12-7(8(13)6-10(14)15)2-3-9-11(12)17-5-4-16-9/h2-3,8H,4-6,13H2,1H3,(H,14,15)
InChIKeyJZIDEIABRRWPSL-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.65
Rot. Bonds4

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

3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (PubChem CID 117426583) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
PubChem CID117426583
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCSc1c(C(N)CC(=O)O)ccc2c1OCCO2
InChIInChI=1S/C12H15NO4S/c1-18-12-7(8(13)6-10(14)15)2-3-9-11(12)17-5-4-16-9/h2-3,8H,4-6,13H2,1H3,(H,14,15)
InChIKeyJZIDEIABRRWPSL-UHFFFAOYSA-N
XLogP1.65
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-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

3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117390640
ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117453550
4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117417148
(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117303095
2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117463473
3-amino-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117354502
6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine
CID 117346568
3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117464344
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117353690
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622
3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid
CID 117324132

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The IUPAC name of 3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (CID 117426583) is 3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is CSc1c(C(N)CC(=O)O)ccc2c1OCCO2.
What is the InChIKey of 3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The InChIKey is JZIDEIABRRWPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-18-12-7(8(13)6-10(14)15)2-3-9-11(12)17-5-4-16-9/h2-3,8H,4-6,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is sourced from PubChem (CID 117426583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).