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Molecule
Isoleucine
CAS: 73-32-5 · C6H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73-32-5
- Molecular Formula
- C6H13NO2
- Molecular Mass
- 131.18 g/mol
Identifiers
CAS Registry Number
73-32-5
SMILES
CC[C@H](C)[C@H](N)C(=O)O
InChI Key
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
Names and Synonyms
- Isoleucine Synonym
- L-Isoleucine Synonym
- Isoleucine, L- Synonym
- Isoleucine Synonym
- erythro-L-Isoleucine Synonym
- 2-Amino-3-methylvaleric acid Synonym
- (2S,3S)-α-Amino-β-methylvaleric acid Synonym
- L-(+)-Isoleucine Synonym
- [S-(R*,R*)]-2-Amino-3-methylpentanoic acid Synonym
- (S)-Isoleucine Synonym
- (2S,3S)-α-Amino-β-methyl-n-valeric acid Synonym
- (2S,3S)-2-Amino-3-methylpentanoic acid Synonym
- (S,S)-Isoleucine Synonym
- 2S,3S-Isoleucine Synonym
- L-Norvaline, 3-methyl-, erythro- Synonym
- L-Ile Synonym
- Pentanoic acid, 2-amino-3-methyl-, (2S,3S)- Synonym
- NSC 46708 Synonym
- Isoleucine, (2S,3ξ)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.175 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoleucine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)C(C)CC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N | CAS Common Chemistry |
| Melting Point | 285.5 °C (decomp) | CAS Common Chemistry |
| Name | L-Isoleucine | CAS Common Chemistry |
| Isoleucine | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.44439999999999996 | RDKit |
| 0.4444 | RDKit | |
| Molar Refractivity | 35.06619999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 131.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 131.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO2.
