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Chemistry

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Also known as: 661464-94-4, (r)-4-(2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol (2r,3r)-2,3-dihydroxysuccinate, (r)-4-(2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxy-methyl)phenol (2r,3r)-2,3-dihydroxysuccinate, (r)-4-(2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol (2r,3r)-2,3-dihydroxysuccinic acid

Molecular Formula

C₁₇H₂₇NO₉

Molecular Weight

389.4 g/mol

InChI Key

SQOXPNYIJRDVRE-RVHANOPWSA-N

1 2D Structure

Levalbuterol Tartrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3R)-2,3-dihydroxybutanedioic acid

2.1.2 InChI

InChI=1S/C13H21NO3.C4H6O6/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;5-1(3(7)8)2(6)4(9)10/h4-6,12,14-17H,7-8H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-;1-,2-/m01/s1

2.1.3 InChI Key

SQOXPNYIJRDVRE-RVHANOPWSA-N

2.1.4 Canonical SMILES

CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 661464-94-4

2. (r)-4-(2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol (2r,3r)-2,3-dihydroxysuccinate

3. (r)-4-(2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxy-methyl)phenol (2r,3r)-2,3-dihydroxysuccinate

4. (r)-4-(2-(tert-butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol (2r,3r)-2,3-dihydroxysuccinic Acid

2.3 Create Date

2010-12-22

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₇NO₉
Molecular Weight	389.4 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	389.16858144 g/mol
Monoisotopic Mass	389.16858144 g/mol
Topological Polar Surface Area	188 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	361
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2