Cas no 21213-64-9 (Isoleucine, 3-mercapto-)
Isoleucine, 3-mercapto- structure
Product Name:Isoleucine, 3-mercapto-
CAS No:21213-64-9
MF:C6H13NO2S
MW:163.23792052269
CID:1399219
PubChem ID:53984919
Update Time:2025-04-20
Isoleucine, 3-mercapto- Chemical and Physical Properties
Names and Identifiers
-
- Isoleucine, 3-mercapto-
- (2R,3R)-2-amino-3-methyl-3-sulfanylpentanoic acid
- SCHEMBL3896559
- DTXSID20708157
- 21213-64-9
-
- Inchi： 1S/C6H13NO2S/c1-3-6(2,10)4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)/t4-,6-/m1/s1
- InChI Key： KAVACCZQLOLHTO-INEUFUBQSA-N
- SMILES： S[C@](C)(CC)[C@@H](C(=O)O)N
Computed Properties
- Exact Mass: 163.06679
- Monoisotopic Mass: 163.06669983g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 10
- Rotatable Bond Count: 3
- Complexity: 140
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -1.3
- Topological Polar Surface Area: 64.3?2
Experimental Properties
- PSA: 63.32
Isoleucine, 3-mercapto- Related Literature
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
-
Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
-
David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
-
Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
-
Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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