Molecular properties
- Formula
- C6H13NO2
- Molar mass
- 131.17 g·mol−1
- Exact mass
- 131.0946 Da
- 1
- 2
- 3
- 63.30 Ų
- -1.7 (PubChem computed XLogP3-AA descriptor)
- CAS
- 73-32-5
- PubChem CID
- 6306
Molecule record
Isoleucine
C6H13NO2
131.17 g/mol
Interactions
- Polarity
- Often polar; exact polarity depends on size, substitution, and ionization state.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Alcohol
Amine
Carboxylic acid
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | -1.7 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- (2S,3S)-2-Amino-3-methylpentanoic acid
- (2S,3S)-alpha-Amino-beta-merthyl-n-valeric acid
- (2S,3S)-alpha-Amino-beta-merthylvaleric acid
- (2S,3S)-alpha-Amino-beta-methyl-n-valeric acid
- (S)-Isoleucine
- (S,S)-Isoleucine
- (S-(R*,R*))-2-Amino-3-methylpentanoic acid
- 2-Amino-3-methylvaleric acid
Show all 22 synonyms
- 2S,3S-Isoleucine
- 73-32-5
- DTXSID1047441
- FEMA NO. 4675
- Isoleucina
- Isoleucinum
- L-Ile
- NSC-46708
- Norvaline, 3-methyl-
- Valeric acid, 2-amino-3-methyl-
- alpha-Amino-beta-methylvaleric acid
- erythro-L-Isoleucine
- iso-leucine
- l-isoleucine
Structure identifiers
- Canonical SMILES
- CC[C@H](C)[C@@H](C(=O)O)N
- Isomeric SMILES
- CC[C@H](C)[C@@H](C(=O)O)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
- InChIKey
- AGPKZVBTJJNPAG-WHFBIAKZSA-N
- PubChem CID
- 6306
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
3350 cm−1broad O-H (simulated)
3000 cm−1broad acid O-H (simulated)
1710 cm−1C=O acid (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for Isoleucine; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for Isoleucine; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.