2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate

C20H23NO7 — CID 110185045

IUPAC2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
SMILESCC([NH2+]CC1COc2ccccc2O1)C(O)c1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C18H21NO3.C2H2O4/c1-13(18(20)14-7-3-2-4-8-14)19-11-15-12-21-16-9-5-6-10-17(16)22-15;3-1(4)2(5)6/h2-10,13,15,18-20H,11-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyUTARKBWOWKFTGG-UHFFFAOYSA-N
MW389.40 g/mol
LogP-0.67
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate

2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate (PubChem CID 110185045) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
PubChem CID110185045
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
SMILESCC([NH2+]CC1COc2ccccc2O1)C(O)c1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C18H21NO3.C2H2O4/c1-13(18(20)14-7-3-2-4-8-14)19-11-15-12-21-16-9-5-6-10-17(16)22-15;3-1(4)2(5)6/h2-10,13,15,18-20H,11-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyUTARKBWOWKFTGG-UHFFFAOYSA-N
XLogP-0.67
TPSA132.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate 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

3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110176552
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium
CID 7928894
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium
CID 8513918
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid
CID 136550180
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
CID 43362091
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid
CID 43237423
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
(1R)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylethanamine
CID 155091223
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid
CID 66136945

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate (CID 110185045) is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate is CC([NH2+]CC1COc2ccccc2O1)C(O)c1ccccc1.O=C([O-])C(=O)O.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate?
The InChIKey is UTARKBWOWKFTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.C2H2O4/c1-13(18(20)14-7-3-2-4-8-14)19-11-15-12-21-16-9-5-6-10-17(16)22-15;3-1(4)2(5)6/h2-10,13,15,18-20H,11-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate?
2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate has a molecular weight of 389.40 g/mol, XLogP of -0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 110185045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).