(2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

C20H22Cl2N2O6 — CID 21021995

IUPAC(2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
SMILESNc1c(Cl)cc(OC[C@@H](O)CNCCc2ccc3c(c2)OC[C@H](C(=O)O)O3)cc1Cl
InChIInChI=1S/C20H22Cl2N2O6/c21-14-6-13(7-15(22)19(14)23)28-9-12(25)8-24-4-3-11-1-2-16-17(5-11)29-10-18(30-16)20(26)27/h1-2,5-7,12,18,24-25H,3-4,8-10,23H2,(H,26,27)/t12-,18+/m0/s1
InChIKeyKOHKTEVZQZYEDB-KPZWWZAWSA-N
MW457.31 g/mol
LogP2.37
Rot. Bonds9

About (2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

(2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid (PubChem CID 21021995) has the molecular formula C20H22Cl2N2O6 and a molecular weight of 457.31 g/mol. Its IUPAC name is (2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
PubChem CID21021995
Molecular FormulaC20H22Cl2N2O6
Molecular Weight457.31 g/mol
Exact Mass456.09
IUPAC Name(2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
SMILESNc1c(Cl)cc(OC[C@@H](O)CNCCc2ccc3c(c2)OC[C@H](C(=O)O)O3)cc1Cl
InChIInChI=1S/C20H22Cl2N2O6/c21-14-6-13(7-15(22)19(14)23)28-9-12(25)8-24-4-3-11-1-2-16-17(5-11)29-10-18(30-16)20(26)27/h1-2,5-7,12,18,24-25H,3-4,8-10,23H2,(H,26,27)/t12-,18+/m0/s1
InChIKeyKOHKTEVZQZYEDB-KPZWWZAWSA-N
XLogP2.37
TPSA123.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CID 142221732
[(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
2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide
CID 25107496
(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 7176743
4-[2-[[(2S)-3-[[(2R)-2-(3-cyclopropylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide
CID 167993658
3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 22744231
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol
CID 67249841
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 16595160

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
The IUPAC name of (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) is (2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid.
What is the SMILES notation for (2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
The canonical SMILES for (2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid is Nc1c(Cl)cc(OC[C@@H](O)CNCCc2ccc3c(c2)OC[C@H](C(=O)O)O3)cc1Cl.
What is the InChIKey of (2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
The InChIKey is KOHKTEVZQZYEDB-KPZWWZAWSA-N. The full InChI is InChI=1S/C20H22Cl2N2O6/c21-14-6-13(7-15(22)19(14)23)28-9-12(25)8-24-4-3-11-1-2-16-17(5-11)29-10-18(30-16)20(26)27/h1-2,5-7,12,18,24-25H,3-4,8-10,23H2,(H,26,27)/t12-,18+/m0/s1.
What are the key properties of (2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
(2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid has a molecular weight of 457.31 g/mol, XLogP of 2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 21021995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).