2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid

C16H21NO7 — CID 67984959

IUPAC2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid
SMILESCCC(N)C(=O)O.O=C(O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12O5.C4H9NO2/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10;1-2-3(5)4(6)7/h1,3,7H,2,4-6H2,(H,14,15);3H,2,5H2,1H3,(H,6,7)
InChIKeyJIBDQJZPXWPROT-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.31
Rot. Bonds6

About 2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid

2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid (PubChem CID 67984959) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid
PubChem CID67984959
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid
SMILESCCC(N)C(=O)O.O=C(O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12O5.C4H9NO2/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10;1-2-3(5)4(6)7/h1,3,7H,2,4-6H2,(H,14,15);3H,2,5H2,1H3,(H,6,7)
InChIKeyJIBDQJZPXWPROT-UHFFFAOYSA-N
XLogP1.31
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic 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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid
CID 14930644
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium
CID 3468964
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid?
The IUPAC name of 2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid (CID 67984959) is 2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid is CCC(N)C(=O)O.O=C(O)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid?
The InChIKey is JIBDQJZPXWPROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5.C4H9NO2/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10;1-2-3(5)4(6)7/h1,3,7H,2,4-6H2,(H,14,15);3H,2,5H2,1H3,(H,6,7).
What are the key properties of 2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid?
2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid has a molecular weight of 339.34 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid is sourced from PubChem (CID 67984959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).