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Leucine
CAS: 61-90-5 | C6H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61-90-5
Molecular Formula:
C6H13NO2
Molecular Weight:
131.175 g/mol
Names and Synonyms:
Leucine
17: PN: WO2021055880 SEQID: 18 claimed protein
1: PN: WO2020097235 SEQID: 238 claimed sequence
(2S)-2-Amino-4-methylpentanoic acid
L-2-Amino-4-methylpentanoic acid
(2S)-2-Amino-4-methylpentanoic acid
NSC 46709
L-Norvaline, 4-methyl-
L-(+)-Leucine
L-α-Aminoisocaproic acid
(S)-Leucine
(S)-2-Amino-4-methylpentanoic acid
(S)-(+)-Leucine
(S)-2-Amino-4-methylvaleric acid
Leu
Pentanoic acid, 2-amino-4-methyl-, (S)-
Leucine
Leucine, L-
L-Leucine
Identifiers:
SMILES:
CC(C)C[C@H](N)C(=O)O
InChI:
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 131.18 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Leucine None | Legacy Database |
| cas-boiling-point | 122-134 °C @ Press: 2-3 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)CC(C)C None | Legacy Database |
| cas-density | 1.14 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N None | Legacy Database |
| cas-melting-point | 293 °C None | Legacy Database |
| cas-name | L-Leucine None | Legacy Database |
| wikipedia-name | Leucine None | Legacy Database |
| LogP | 0.44439999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.175 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.094628656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.06619999999998 | RDKit |
