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N-Formyl-L-Leucine
CAS: 6113-61-7 | C7H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6113-61-7
Molecular Formula:
C7H13NO3
Molecular Mass:
159.19 g/mol
Names and Synonyms:
N-Formyl-L-Leucine
L-Leucine, N-formyl-
Leucine, N-formyl-, L-
N-Formyl-L-leucine
N-Formyl-S-leucine
N-Formylleucine
NSC 334321
(S)-(+)-2-Formamido-4-methylpentanoic acid
(2S)-2-Formamido-4-methylpentanoic acid
Identifiers:
SMILES:
CC(C)C[C@H](N=CO)C(=O)O
InChI:
InChI=1S/C7H13NO3/c1-5(2)3-6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
Key Properties
Boiling Point
33-34 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
142-144 °C
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 | 159.19 g/mol | CAS Common Chemistry |
| 159.18499999999997 g/mol | RDKit | |
| 159.089543276 g/mol | RDKit | |
| Boiling Point | 33-34 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CNC(C(=O)O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO3/c1-5(2)3-6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HFBHOAHFRNLZGN-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 142-144 °C | CAS Common Chemistry |
| Name | N-Formyl-L-leucine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.072 | RDKit |
| Molar Refractivity | 41.9996 | RDKit |
