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

C13H17NO4 — CID 115127775

IUPAC2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
SMILESCc1cc2c(cc1NC(C)(C)C(=O)O)OCCO2
InChIInChI=1S/C13H17NO4/c1-8-6-10-11(18-5-4-17-10)7-9(8)14-13(2,3)12(15)16/h6-7,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyOXQYPSNJGGJGER-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.04
Rot. Bonds3

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

2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid (PubChem CID 115127775) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
PubChem CID115127775
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
SMILESCc1cc2c(cc1NC(C)(C)C(=O)O)OCCO2
InChIInChI=1S/C13H17NO4/c1-8-6-10-11(18-5-4-17-10)7-9(8)14-13(2,3)12(15)16/h6-7,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyOXQYPSNJGGJGER-UHFFFAOYSA-N
XLogP2.04
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]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

2,2-dimethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110777998
1-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 115168904
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetic acid
CID 82496946
ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115128705
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide
CID 115193287
3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine
CID 115134462
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol
CID 115136774
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 110778003
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethanol
CID 82492557
methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate
CID 115142184

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid (CID 115127775) is 2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid is Cc1cc2c(cc1NC(C)(C)C(=O)O)OCCO2.
What is the InChIKey of 2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid?
The InChIKey is OXQYPSNJGGJGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-6-10-11(18-5-4-17-10)7-9(8)14-13(2,3)12(15)16/h6-7,14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid?
2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid is sourced from PubChem (CID 115127775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).