L-Isoleucine | SBID = 1561 | Compound |
Structure
Molecular Properties
| Interactions: | 3 | ||
| PubChem TPSA/Å2: | 63.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -1.7 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 3.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 2.0 | ||
| 3D Volume/Å3: | 106.1 | ||
| Sum Formula: | C6H13NO2 | ||
| M / g/mol: | 131.17 | ||
| Complexity: | 103.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: amino acid, typical guest
- Name: L-Isoleucine
- Preferred Abbreviation: L-Ile
- IUPAC Name: (2S,3S)-2-amino-3-methylpentanoic acid
- CAS: 73-32-5
- CID: 6306
- InChiKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
- InChi: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
- CanoSmiles: CCC(C)C(C(=O)O)N
- IsoSmiles: CC[C@H](C)[C@@H](C(=O)O)N
