3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid

C13H16N2O5 — CID 64896499

IUPAC3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C(N)CC(=O)O
InChIInChI=1S/C13H16N2O5/c1-15(13(18)9(14)5-12(16)17)6-8-2-3-10-11(4-8)20-7-19-10/h2-4,9H,5-7,14H2,1H3,(H,16,17)
InChIKeyJUAKRNYUSACVNR-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.18
Rot. Bonds5

About 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid

3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid (PubChem CID 64896499) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
PubChem CID64896499
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C(N)CC(=O)O
InChIInChI=1S/C13H16N2O5/c1-15(13(18)9(14)5-12(16)17)6-8-2-3-10-11(4-8)20-7-19-10/h2-4,9H,5-7,14H2,1H3,(H,16,17)
InChIKeyJUAKRNYUSACVNR-UHFFFAOYSA-N
XLogP0.18
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpentanamide;hydrochloride
CID 119690339
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide
CID 107568834
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid
CID 115241750
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,4-dimethylpentanamide
CID 60938296
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
CID 78800990
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 82348771
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid
CID 64895922

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid (CID 64896499) is 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid is CN(Cc1ccc2c(c1)OCO2)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid?
The InChIKey is JUAKRNYUSACVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-15(13(18)9(14)5-12(16)17)6-8-2-3-10-11(4-8)20-7-19-10/h2-4,9H,5-7,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid?
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64896499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).