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Molecule
N-[(Phenylmethoxy)Carbonyl]-L-Phenylalanine 4-Nitrophenyl Ester
CAS: 2578-84-9 · C23H20N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2578-84-9
- Molecular Formula
- C23H20N2O6
- Molecular Mass
- 420.42 g/mol
Identifiers
CAS Registry Number
2578-84-9
SMILES
O=C(Oc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N=C(O)OCc1ccccc1
InChI Key
TVENQUPLPBPLGU-NRFANRHFSA-N
InChI
InChI=1S/C23H20N2O6/c26-22(31-20-13-11-19(12-14-20)25(28)29)21(15-17-7-3-1-4-8-17)24-23(27)30-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,27)/t21-/m0/s1
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-L-Phenylalanine 4-Nitrophenyl Ester Systematic Name
- L-Phenylalanine, N-[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester Synonym
- Alanine, N-carboxy-3-phenyl-, N-benzyl p-nitrophenyl ester, L- Synonym
- N-[(Phenylmethoxy)carbonyl]-L-phenylalanine 4-nitrophenyl ester Synonym
- p-Nitrophenyl N-carbobenzoxy-L-phenylalaninate Synonym
- p-Nitrophenyl N-(benzyloxycarbonyl)-L-2-amino-3-phenylpropionate Synonym
- N-(Benzyloxycarbonyl)-L-phenylalanine p-nitrophenyl ester Synonym
- N-Carbobenzoxy-L-phenylalanine p-nitrophenyl ester Synonym
- N-(Carbobenzoxy)phenylalanine p-nitrophenyl ester Synonym
- N-α-Carbobenzoxy-L-phenylalanine p-nitrophenyl ester Synonym
- N-(Benzyloxycarbonyl)phenylalanine 4-nitrophenyl ester Synonym
- N-(Benzyloxycarbonyl)phenylalanine p-nitrophenyl ester Synonym
- (4-Nitrophenyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.42 g/mol | CAS Common Chemistry |
| 420.42100000000016 g/mol | RDKit | |
| 420.421 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC=C(C=C2)N(=O)=O)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H20N2O6/c26-22(31-20-13-11-19(12-14-20)25(28)29)21(15-17-7-3-1-4-8-17)24-23(27)30-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,27)/t21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TVENQUPLPBPLGU-NRFANRHFSA-N | CAS Common Chemistry |
| Melting Point | 126-126.5 °C | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-phenylalanine 4-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.26 Ų | RDKit |
| 106.42 Ų | chempirical lib | |
| LogP | 4.242300000000003 | RDKit |
| 4.2423 | RDKit | |
| Molar Refractivity | 113.96020000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 420.13213635999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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.
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MW = 420.42 g/mol. Edit any field — others recompute live.
