Isoleucine (data page)

The complete data for Isoleucine
	General information Chemical formula: C6H13NO2 Molar mass: 131.18 ^a g·mol^−1 Systematic name: (2S,3S)-2-amino-3-methylpentanoic acid Abbreviations: I, Ile Synonyms: {2/α}-amino-{3/β}-methylvaleric acid 3-methyl-{/erythro-}norvaline Amino-sec-butyl-acetic acid Amino(1-methylpropyl)-acetic acid
Database data
SMILES: CC[C@H](C)[C@@H](C(=O)O)N ^b InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/f/h8H ^c ATC: N/A CAS: 73-32-5 DrugBank: N/A EINECS: 200-798-2 ^d PubChem: 6306
Physical properties
Structure Crystal data Spectral data UV-Vis IR NMR MS Phase behavior Solid properties Tm: 284 °C Liquid properties Gas properties
Hazard properties
MSDS N/A Main hazards: - N/A NFPA 704 Flash point - N/A R/S statement R: N/A S: N/A RTECS number: N/A
Chemical properties
XLogP: -1.743 ^e pI: 6.02 pKa: 2.26; 9.60 Tautomers: Hydrogen bond: donor - 2 ^f;  acceptor - 3 ^g
Pharmacological properties
Except where noted otherwise, data are given for materials in their standard state (at 25 °C, 100 kPa)

References

1. ^a ^b ^c ^d ^e ^f ^g CID 6306 from PubChem