L-Threonine derivative-1

CAT: 0127-BUP04829-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP04829-01Size:5 mg

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CAS Number

852055-88-0

Purity

=95%

Smiles

O(C(C)=O)C1=C(C(O[C@@H]([C@@H](C(O)=O)N)C)=O)C=CC=C1

Chemical Information

L-Threonine derivative-1

CAS Number	852055-88-0
PubChem CID	57343743
IUPAC Name	(2S,3R)-3-(2-acetyloxybenzoyl)oxy-2-aminobutanoic acid
Molecular Formula	C13H15NO6
Molecular Weight	281.26
XLogP	-1.7
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	20
Formal Charge	0
Complexity	383

SMILES

C[C@H]([C@@H](C(=O)O)N)OC(=O)C1=CC=CC=C1OC(=O)C

InChI

InChI=1S/C13H15NO6/c1-7(11(14)12(16)17)19-13(18)9-5-3-4-6-10(9)20-8(2)15/h3-7,11H,14H2,1-2H3,(H,16,17)/t7-,11+/m1/s1

InChIKey

KUUVQWCRENBXIV-HQJQHLMTSA-N

Chemical Structure

2D Structure

CAS: 852055-88-0

CID: 57343743

Formula: C13H15NO6

MW: 281.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	281.26
XLogP3	-1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	281.08993720
Monoisotopic Mass	281.08993720
Topological Polar Surface Area	116 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	383
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
T13751-01	L-Threonine derivative-1
A12229-5	L-Threonine derivative-1 5mg
A12229-10	L-Threonine derivative-1 10mg
A12229-50	L-Threonine derivative-1 50mg
A12229-25	L-Threonine derivative-1 25mg
A12229-1	L-Threonine derivative-1 1mg
TYD-04025-01	Threonine-derivative-CoA
HY-W337103S	Acetyl-L-threonine-d5-1
RM-B082481-01	Bromhexine Impurity 81 (Bromhexine L-Glucose Derivative)
AR-B07850-01	Bromhexine Impurity 3 (Bromhexine L-Glucose Derivative)