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Acetoxy-Lysylpyridinoline

CAT: 0572-TRC-A165640-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A165640-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1321573-23-2
Synonyms
(2S,5R)-5-Acetoxy-2-amino-6-(4-((S)-2-amino-2-carboxyethyl)-3-((S)-3-amino-3-carboxypropyl)-5-hydroxyphenyl)hexanoic Acid;
Hazard Statement
No Data Available
Smiles
OC([C@@H](N)CCC1=C(C[C@H](N)C(O)=O)C(O)=C[N+](C[C@H](OC(C)=O)CC[C@H](N)C([O-])=O)=C1)=O
Molecular Formula
C20H30N4O9
Molecular Weight
470.47
InChI
InChI=1S/C20H30N4O9/c1-10(25)33-12(3-5-15(22)19(29)30)8-24-7-11(2-4-14(21)18(27)28)13(17(26)9-24)6-16(23)20(31)32/h7,9,12,14-16H,2-6,8,21-23H2,1H3,(H3-,26,27,28,29,30,31,32)/t12-,14+,15+,16+/m1/s1
Additionnal Information
IUPAC name: (2S,5R)-5-acetoxy-2-amino-6-(4-((S)-2-amino-2-carboxyethyl)-3-((S)-3-amino-3-carboxypropyl)-5-hydroxypyridin-1-ium-1-yl)hexanoate
Shipping Conditions
Room Temperature

Chemical Information

Acetoxy-Lysylpyridinoline
CAS Number1321573-23-2
PubChem CID131637965
IUPAC Name(2S)-3-[1-[(2R,5S)-2-acetyloxy-5-amino-5-carboxypentyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxypyridin-1-ium-4-yl]-2-aminopropanoate
Molecular FormulaC20H30N4O9
Molecular Weight470.5
XLogP-8
Topological Polar Surface Area243
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count33
Formal Charge0
Complexity687
SMILES
CC(=O)O[C@H](CC[C@@H](C(=O)O)N)C[N+]1=CC(=C(C(=C1)CC[C@@H](C(=O)O)N)C[C@@H](C(=O)[O-])N)O
InChI
InChI=1S/C20H30N4O9/c1-10(25)33-12(3-5-15(22)19(29)30)8-24-7-11(2-4-14(21)18(27)28)13(17(26)9-24)6-16(23)20(31)32/h7,9,12,14-16H,2-6,8,21-23H2,1H3,(H3-,26,27,28,29,30,31,32)/t12-,14+,15+,16+/m1/s1
InChIKey
FTKWIGZSPBRDLK-OEAJRASXSA-N
Chemical Structure
2D Structure
2D structure of Acetoxy-Lysylpyridinoline
CAS: 1321573-23-2
CID: 131637965
Formula: C20H30N4O9
MW: 470.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.5
XLogP3-8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass470.20127855
Monoisotopic Mass470.20127855
Topological Polar Surface Area243 Ų
Heavy Atom Count33
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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