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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
Names and Synonyms:
N-[(Phenylmethoxy)Carbonyl]-L-Phenylalanine 4-Nitrophenyl Ester
L-Phenylalanine, N-[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester
Alanine, N-carboxy-3-phenyl-, N-benzyl p-nitrophenyl ester, L-
N-[(Phenylmethoxy)carbonyl]-L-phenylalanine 4-nitrophenyl ester
p-Nitrophenyl N-carbobenzoxy-L-phenylalaninate
p-Nitrophenyl N-(benzyloxycarbonyl)-L-2-amino-3-phenylpropionate
N-(Benzyloxycarbonyl)-L-phenylalanine p-nitrophenyl ester
N-Carbobenzoxy-L-phenylalanine p-nitrophenyl ester
N-(Carbobenzoxy)phenylalanine p-nitrophenyl ester
N-α-Carbobenzoxy-L-phenylalanine p-nitrophenyl ester
N-(Benzyloxycarbonyl)phenylalanine 4-nitrophenyl ester
N-(Benzyloxycarbonyl)phenylalanine p-nitrophenyl ester
(4-Nitrophenyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
Identifiers:
SMILES:
O=C(Oc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N=C(O)OCc1ccccc1
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
Key Properties
Melting Point
126-126.5 °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 | 420.42 g/mol | CAS Common Chemistry |
| 420.42100000000016 g/mol | RDKit | |
| 420.13213635999995 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 |
| LogP | 4.242300000000003 | RDKit |
| Molar Refractivity | 113.96020000000003 | RDKit |
