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N-(2-Chloroacetyl)-L-Leucine
CAS: 688-12-0 | C8H14ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
688-12-0
Molecular Formula:
C8H14ClNO3
Molecular Mass:
207.66 g/mol
Names and Synonyms:
N-(2-Chloroacetyl)-L-Leucine
L-Leucine, N-(2-chloroacetyl)-
Leucine, N-(chloroacetyl)-, L-
L-Leucine, N-(chloroacetyl)-
N-(2-Chloroacetyl)-L-leucine
Chloroacetyl-L-leucine
N-Chloroacetyl-L-leucine
N-(Chloroacetyl)leucine
NSC 60158
(2S)-2-[(2-Chloroacetyl)amino]-4-methylpentanoic acid
(2S)-2-(2-Chloroacetamido)-4-methylpentanoic acid
Identifiers:
SMILES:
CC(C)C[C@H](N=C(O)CCl)C(=O)O
InChI:
InChI=1S/C8H14ClNO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
Key Properties
Melting Point
136 °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 | 207.66 g/mol | CAS Common Chemistry |
| 207.65699999999998 g/mol | RDKit | |
| 207.066220988 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)O)CC(C)C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H14ClNO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VDUNMYRYEYROFL-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | N-(2-Chloroacetyl)-L-leucine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.681 | RDKit |
| Molar Refractivity | 51.66260000000002 | RDKit |
