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

C12H14N2O5 — CID 115181007

IUPAC2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)CC(N)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O5/c1-14(11(15)5-8(13)12(16)17)7-2-3-9-10(4-7)19-6-18-9/h2-4,8H,5-6,13H2,1H3,(H,16,17)
InChIKeySNUCXPVJONFVPE-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.18
Rot. Bonds4

About 2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid

2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid (PubChem CID 115181007) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid
PubChem CID115181007
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)CC(N)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14N2O5/c1-14(11(15)5-8(13)12(16)17)7-2-3-9-10(4-7)19-6-18-9/h2-4,8H,5-6,13H2,1H3,(H,16,17)
InChIKeySNUCXPVJONFVPE-UHFFFAOYSA-N
XLogP0.18
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylacetamide
CID 115167015
3-[1,3-benzodioxol-5-yl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164184
4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
CID 115164520
N-(1,3-benzodioxol-5-yl)-2-(ethylamino)-N-methylacetamide
CID 115157761
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 28794596
N-(1,3-benzodioxol-5-yl)-N,2,2-trimethylpropanamide
CID 110752658
1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
CID 167788947
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide
CID 82496768
3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid
CID 82320810
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
N-(1,3-benzodioxol-5-yl)-2-(6-fluoro-1H-indol-3-yl)-N-methylacetamide
CID 167803421

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid (CID 115181007) is 2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid is CN(C(=O)CC(N)C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid?
The InChIKey is SNUCXPVJONFVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-14(11(15)5-8(13)12(16)17)7-2-3-9-10(4-7)19-6-18-9/h2-4,8H,5-6,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid?
2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115181007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).