2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid

C12H15NO4 — CID 115219286

IUPAC2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
SMILESCc1cc2c(cc1NCC(C)C(=O)O)OCO2
InChIInChI=1S/C12H15NO4/c1-7-3-10-11(17-6-16-10)4-9(7)13-5-8(2)12(14)15/h3-4,8,13H,5-6H2,1-2H3,(H,14,15)
InChIKeyNBTQAWBEOHQMNZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.86
Rot. Bonds4

About 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid

2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid (PubChem CID 115219286) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
PubChem CID115219286
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
SMILESCc1cc2c(cc1NCC(C)C(=O)O)OCO2
InChIInChI=1S/C12H15NO4/c1-7-3-10-11(17-6-16-10)4-9(7)13-5-8(2)12(14)15/h3-4,8,13H,5-6H2,1-2H3,(H,14,15)
InChIKeyNBTQAWBEOHQMNZ-UHFFFAOYSA-N
XLogP1.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.86
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-3-[(6-methyl-1,3-benzodioxol-5-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-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
CID 115249755
4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid
CID 115122591
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115164154
2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 116926956
3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
CID 115254302
2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide
CID 167856891
(2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid
CID 120660272
6-methyl-N-propan-2-yl-1,3-benzodioxol-5-amine
CID 83698244
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117378866
2-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
CID 115202335

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid (CID 115219286) is 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid is Cc1cc2c(cc1NCC(C)C(=O)O)OCO2.
What is the InChIKey of 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid?
The InChIKey is NBTQAWBEOHQMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-3-10-11(17-6-16-10)4-9(7)13-5-8(2)12(14)15/h3-4,8,13H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid?
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid is sourced from PubChem (CID 115219286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).