[(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium

C21H25ClNO6+ — CID 142221733

IUPAC[(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium
SMILESC[C@H](Cc1ccc2c(c1)OC[C@H](C(=O)O)O2)NC[C@H]([OH2+])COc1ccccc1Cl
InChIInChI=1S/C21H24ClNO6/c1-13(23-10-15(24)11-27-17-5-3-2-4-16(17)22)8-14-6-7-18-19(9-14)28-12-20(29-18)21(25)26/h2-7,9,13,15,20,23-24H,8,10-12H2,1H3,(H,25,26)/p+1/t13-,15+,20-/m1/s1
InChIKeyWWMZCFVBEMZMAE-IAMHBRQHSA-O
MW422.89 g/mol
LogP2.26
Rot. Bonds9

About [(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium

[(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium (PubChem CID 142221733) has the molecular formula C21H25ClNO6+ and a molecular weight of 422.89 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium
PubChem CID142221733
Molecular FormulaC21H25ClNO6+
Molecular Weight422.89 g/mol
Exact Mass422.14
IUPAC Name[(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium
SMILESC[C@H](Cc1ccc2c(c1)OC[C@H](C(=O)O)O2)NC[C@H]([OH2+])COc1ccccc1Cl
InChIInChI=1S/C21H24ClNO6/c1-13(23-10-15(24)11-27-17-5-3-2-4-16(17)22)8-14-6-7-18-19(9-14)28-12-20(29-18)21(25)26/h2-7,9,13,15,20,23-24H,8,10-12H2,1H3,(H,25,26)/p+1/t13-,15+,20-/m1/s1
InChIKeyWWMZCFVBEMZMAE-IAMHBRQHSA-O
XLogP2.26
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium with MolForge

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Related Compounds

(2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CID 142221732
(2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CID 21022003
methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54347874
methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 15480497
(2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CID 21021995
(2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 69118566
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]ethanol
CID 24753846
methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 70107118
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate
CID 57320231
(2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol
CID 40555378
methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54517168

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium?
The IUPAC name of [(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium (CID 142221733) is [(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium.
What is the SMILES notation for [(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium?
The canonical SMILES for [(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium is C[C@H](Cc1ccc2c(c1)OC[C@H](C(=O)O)O2)NC[C@H]([OH2+])COc1ccccc1Cl.
What is the InChIKey of [(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium?
The InChIKey is WWMZCFVBEMZMAE-IAMHBRQHSA-O. The full InChI is InChI=1S/C21H24ClNO6/c1-13(23-10-15(24)11-27-17-5-3-2-4-16(17)22)8-14-6-7-18-19(9-14)28-12-20(29-18)21(25)26/h2-7,9,13,15,20,23-24H,8,10-12H2,1H3,(H,25,26)/p+1/t13-,15+,20-/m1/s1.
What are the key properties of [(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium?
[(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium has a molecular weight of 422.89 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium is sourced from PubChem (CID 142221733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).