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L-Lysine, mono-1,2-dithiolane-3-pentanoate

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Name

L-Lysine, mono-1,2-dithiolane-3-pentanoate

EINECS N/A
CAS No. 20902-53-8 Density N/A
PSA 92.42000 LogP 8.90360
Solubility N/A Melting Point N/A
Formula C14H28N2O4S2 Boiling Point 362.5 °C at 760 mmHg
Molecular Weight 352.513120 Flash Point 173 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 20902-53-8 ((2S)-2,6-diaminohexanoic acid: 5-(dithiolan-3-yl)pentanoic acid) Hazard Symbols N/A
Synonyms

DL-Lipoyl-L-lysine;

Article Data 2

L-Lysine, mono-1,2-dithiolane-3-pentanoate Specification

The L-Lysine, mono-1,2-dithiolane-3-pentanoate, with the CAS registry number of 20902-53-8, is also known as DL-Lipoyl-L-lysine. Its molecular formula is C14H28N2O4S2 and molecular weight is 352.513120. What's more, its IUPAC name is (2S)-2,6-Diaminohexanoic acid; 5-(dithiolan-3-yl)pentanoic acid. It is the substrate of lipoamidase.

Physical properties about the L-Lysine, mono-1,2-dithiolane-3-pentanoate are: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/LogD (pH 7.4): -0.46; (5)ACD/BCF (pH 5.5): 3.87; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 53.5; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 76.9 Å2; (13)Flash Point: 173 °C; (14)Enthalpy of Vaporization: 66.83 kJ/mol; (15)Boiling Point: 362.5 °C at 760 mmHg; (16)Vapour Pressure: 3.07E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H](N)CCCCN.O=C(O)CCCCC1SSCC1
(2) InChI: InChI=1/C8H14O2S2.C6H14N2O2/c9-8(10)4-2-1-3-7-5-6-11-12-7;7-4-2-1-3-5(8)6(9)10/h7H,1-6H2,(H,9,10);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
(3) InChIKey: WCHWQPTUXDMALZ-ZSCHJXSPBQ

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