(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid

C16H22N2O6 — CID 95391849

IUPAC(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
SMILESCN(CCO)C[C@@H](CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C16H22N2O6/c1-18(4-5-19)10-11(16(21)22)8-15(20)17-12-2-3-13-14(9-12)24-7-6-23-13/h2-3,9,11,19H,4-8,10H2,1H3,(H,17,20)(H,21,22)/t11-/m1/s1
InChIKeyMMFSUDBEJBXIRL-LLVKDONJSA-N
MW338.36 g/mol
LogP0.41
Rot. Bonds8

About (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid

(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid (PubChem CID 95391849) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
PubChem CID95391849
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
SMILESCN(CCO)C[C@@H](CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C16H22N2O6/c1-18(4-5-19)10-11(16(21)22)8-15(20)17-12-2-3-13-14(9-12)24-7-6-23-13/h2-3,9,11,19H,4-8,10H2,1H3,(H,17,20)(H,21,22)/t11-/m1/s1
InChIKeyMMFSUDBEJBXIRL-LLVKDONJSA-N
XLogP0.41
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 95391850
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 52996810
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369049
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95390853
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 80753547
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
2-[2-cyanoethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 78821963
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116536627

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid (CID 95391849) is (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid is CN(CCO)C[C@@H](CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid?
The InChIKey is MMFSUDBEJBXIRL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-18(4-5-19)10-11(16(21)22)8-15(20)17-12-2-3-13-14(9-12)24-7-6-23-13/h2-3,9,11,19H,4-8,10H2,1H3,(H,17,20)(H,21,22)/t11-/m1/s1.
What are the key properties of (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid?
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid has a molecular weight of 338.36 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 95391849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).