3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid

C14H18N2O5 — CID 122077929

IUPAC3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C14H18N2O5/c1-14(2)20-10-5-4-9(8-11(10)21-14)15-13(19)16(3)7-6-12(17)18/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyPICCAQGPTAAZHM-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.13
Rot. Bonds4

About 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid

3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid (PubChem CID 122077929) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
PubChem CID122077929
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C14H18N2O5/c1-14(2)20-10-5-4-9(8-11(10)21-14)15-13(19)16(3)7-6-12(17)18/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyPICCAQGPTAAZHM-UHFFFAOYSA-N
XLogP2.13
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid (CID 122077929) is 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid?
The InChIKey is PICCAQGPTAAZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2)20-10-5-4-9(8-11(10)21-14)15-13(19)16(3)7-6-12(17)18/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid?
3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122077929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).