2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid

C11H14N2O4 — CID 103243083

IUPAC2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid
SMILESNC(CNCc1cccc2c1OCO2)C(=O)O
InChIInChI=1S/C11H14N2O4/c12-8(11(14)15)5-13-4-7-2-1-3-9-10(7)17-6-16-9/h1-3,8,13H,4-6,12H2,(H,14,15)
InChIKeyUFFHFRALGFUXBJ-UHFFFAOYSA-N
MW238.24 g/mol
LogP-0.08
Rot. Bonds5

About 2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid

2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid (PubChem CID 103243083) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid
PubChem CID103243083
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid
SMILESNC(CNCc1cccc2c1OCO2)C(=O)O
InChIInChI=1S/C11H14N2O4/c12-8(11(14)15)5-13-4-7-2-1-3-9-10(7)17-6-16-9/h1-3,8,13H,4-6,12H2,(H,14,15)
InChIKeyUFFHFRALGFUXBJ-UHFFFAOYSA-N
XLogP-0.08
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol
CID 55172551
(2R)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)pentanamide
CID 103795712
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide
CID 61211349
2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
CID 43583994
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine
CID 115757681
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
2-amino-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutanamide
CID 76895703
2-amino-N-(1,3-benzodioxol-4-ylmethyl)hexanamide
CID 61212479
1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone
CID 61211152
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide
CID 61211160

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid?
The IUPAC name of 2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid (CID 103243083) is 2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid?
The canonical SMILES for 2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid is NC(CNCc1cccc2c1OCO2)C(=O)O.
What is the InChIKey of 2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid?
The InChIKey is UFFHFRALGFUXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c12-8(11(14)15)5-13-4-7-2-1-3-9-10(7)17-6-16-9/h1-3,8,13H,4-6,12H2,(H,14,15).
What are the key properties of 2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid?
2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid is sourced from PubChem (CID 103243083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).