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Leucine P-Nitroanilide
CAS: 4178-93-2 | C12H17N3O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4178-93-2
Molecular Formula:
C12H17N3O3
Molecular Mass:
251.29 g/mol
Names and Synonyms:
Leucine P-Nitroanilide
Pentanamide, 2-amino-4-methyl-N-(4-nitrophenyl)-, (2S)-
Valeranilide, 2-amino-4-methyl-4′-nitro-, L-
Pentanamide, 2-amino-4-methyl-N-(4-nitrophenyl)-, (S)-
(2S)-2-Amino-4-methyl-N-(4-nitrophenyl)pentanamide
L-Leucine p-nitroanilide
N-L-Leucyl-p-nitroanilide
Leucine p-nitroanilide
L-Leucyl-p-nitroanilide
N-α-L-Leucine p-nitroanilide
L-Leucyl-4-nitroanilide
(2S)-2-Amino-4-methyl-N-(4-nitrophenyl)pentanamide
Identifiers:
SMILES:
CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)/t11-/m0/s1
Key Properties
Melting Point
88 °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 | 251.29 g/mol | CAS Common Chemistry |
| 251.286 g/mol | RDKit | |
| 251.126991404 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)N(=O)=O)C(N)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AXZJHDNQDSVIDR-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | Leucine p-nitroanilide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.26 Ų | RDKit |
| LogP | 1.9066999999999998 | RDKit |
| Molar Refractivity | 69.15650000000002 | RDKit |
