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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 Mass:
131.18 g/mol
Names and Synonyms:
Leucine
L-Leucine
Leucine, L-
Leucine
Pentanoic acid, 2-amino-4-methyl-, (S)-
Leu
(S)-2-Amino-4-methylvaleric acid
(S)-(+)-Leucine
(S)-2-Amino-4-methylpentanoic acid
(S)-Leucine
L-α-Aminoisocaproic acid
L-(+)-Leucine
L-Norvaline, 4-methyl-
NSC 46709
(2S)-2-Amino-4-methylpentanoic acid
L-2-Amino-4-methylpentanoic acid
(2S)-2-Amino-4-methylpentanoic acid
1: PN: WO2020097235 SEQID: 238 claimed sequence
17: PN: WO2021055880 SEQID: 18 claimed protein
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
Key Properties
Boiling Point
122-134 °C @ Press: 2-3 Torr
CAS Common Chemistry
Melting Point
293 °C
CAS Common Chemistry
Density
1.14 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.175 g/mol | RDKit | |
| 131.094628656 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.14 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Leucine | CAS Common Chemistry |
| Boiling Point | 122-134 °C @ Press: 2-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 293 °C | CAS Common Chemistry |
| Name | L-Leucine | CAS Common Chemistry |
| Leucine | 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 |
| LogP | 0.44439999999999996 | RDKit |
| Molar Refractivity | 35.06619999999998 | RDKit |
