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N-(Tert-Butoxycarbonyl)-L-Phenylalanine P-Nitrophenyl Ester
CAS: 7535-56-0 | C20H22N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7535-56-0
Molecular Formula:
C20H22N2O6
Molecular Mass:
386.40 g/mol
Names and Synonyms:
N-(Tert-Butoxycarbonyl)-L-Phenylalanine P-Nitrophenyl Ester
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester
Alanine, N-carboxy-3-phenyl-, N-tert-butyl p-nitrophenyl ester, L-
Alanine, N-carboxy-3-phenyl-, N-tert-butyl p-nitrophenyl ester
N-(tert-Butyloxycarbonyl)-L-phenylalanine 4-nitrophenyl ester
N-(tert-Butyloxycarbonyl)-L-phenylalanine p-nitrophenyl ester
N-(tert-Butoxycarbonyl)-L-phenylalanine p-nitrophenyl ester
N-(tert-Butoxycarbonyl)phenylalanine 4-nitrophenyl ester
N-(tert-Butoxycarbonyl)phenylalanine p-nitrophenyl ester
BOC-L-Phenylalanine p-nitrophenyl ester
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C20H22N2O6/c1-20(2,3)28-19(24)21-17(13-14-7-5-4-6-8-14)18(23)27-16-11-9-15(10-12-16)22(25)26/h4-12,17H,13H2,1-3H3,(H,21,24)/t17-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.40 g/mol | CAS Common Chemistry |
| 386.4040000000001 g/mol | RDKit | |
| 386.14778642399995 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)N(=O)=O)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2O6/c1-20(2,3)28-19(24)21-17(13-14-7-5-4-6-8-14)18(23)27-16-11-9-15(10-12-16)22(25)26/h4-12,17H,13H2,1-3H3,(H,21,24)/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QZIWWFMMLBBICG-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | N-(tert-Butoxycarbonyl)-L-phenylalanine p-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.26000000000002 Ų | RDKit |
| LogP | 3.840600000000002 | RDKit |
| Molar Refractivity | 103.56720000000006 | RDKit |
