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Molecule
N-(Tert-Butoxycarbonyl)-L-Phenylalanine P-Nitrophenyl Ester
CAS: 7535-56-0 · C20H22N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7535-56-0
- Molecular Formula
- C20H22N2O6
- Molecular Mass
- 386.40 g/mol
Identifiers
CAS Registry Number
7535-56-0
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChI Key
QZIWWFMMLBBICG-KRWDZBQOSA-N
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
Names and Synonyms
- N-(Tert-Butoxycarbonyl)-L-Phenylalanine P-Nitrophenyl Ester Common Name
- L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester Synonym
- Alanine, N-carboxy-3-phenyl-, N-tert-butyl p-nitrophenyl ester, L- Synonym
- Alanine, N-carboxy-3-phenyl-, N-tert-butyl p-nitrophenyl ester Synonym
- N-(tert-Butyloxycarbonyl)-L-phenylalanine 4-nitrophenyl ester Synonym
- N-(tert-Butyloxycarbonyl)-L-phenylalanine p-nitrophenyl ester Synonym
- N-(tert-Butoxycarbonyl)-L-phenylalanine p-nitrophenyl ester Synonym
- N-(tert-Butoxycarbonyl)phenylalanine 4-nitrophenyl ester Synonym
- N-(tert-Butoxycarbonyl)phenylalanine p-nitrophenyl ester Synonym
- BOC-L-Phenylalanine p-nitrophenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.40 g/mol | CAS Common Chemistry |
| 386.4040000000001 g/mol | RDKit | |
| 386.404 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 |
| 111.26 Ų | RDKit | |
| 106.42 Ų | chempirical lib | |
| LogP | 3.840600000000002 | RDKit |
| 3.8406 | RDKit | |
| Molar Refractivity | 103.56720000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 386.14778642399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 386.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H22N2O6.
