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Molecule
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
Identifiers
CAS Registry Number
4178-93-2
SMILES
CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI Key
AXZJHDNQDSVIDR-NSHDSACASA-N
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
Names and Synonyms
- Leucine P-Nitroanilide Common Name
- Pentanamide, 2-amino-4-methyl-N-(4-nitrophenyl)-, (2S)- Synonym
- Valeranilide, 2-amino-4-methyl-4′-nitro-, L- Synonym
- Pentanamide, 2-amino-4-methyl-N-(4-nitrophenyl)-, (S)- Synonym
- (2S)-2-Amino-4-methyl-N-(4-nitrophenyl)pentanamide Synonym
- L-Leucine p-nitroanilide Synonym
- N-L-Leucyl-p-nitroanilide Synonym
- Leucine p-nitroanilide Synonym
- L-Leucyl-p-nitroanilide Synonym
- N-α-L-Leucine p-nitroanilide Synonym
- L-Leucyl-4-nitroanilide Synonym
- (2S)-2-Amino-4-methyl-N-(4-nitrophenyl)pentanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.29 g/mol | CAS Common Chemistry |
| 251.286 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 |
| 93.42 Ų | chempirical lib | |
| LogP | 1.9066999999999998 | RDKit |
| 1.9067 | RDKit | |
| Molar Refractivity | 69.15650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 251.126991404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 251.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17N3O3.
