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Molecule
N-[(Phenylmethoxy)Carbonyl]-L-Tyrosine 4-Nitrophenyl Ester
CAS: 3556-56-7 · C23H20N2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3556-56-7
- Molecular Formula
- C23H20N2O7
- Molecular Mass
- 436.42 g/mol
Identifiers
CAS Registry Number
3556-56-7
SMILES
O=C(Oc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(O)cc1)N=C(O)OCc1ccccc1
InChI Key
WUHIFOXZYIQZFP-NRFANRHFSA-N
InChI
InChI=1S/C23H20N2O7/c26-19-10-6-16(7-11-19)14-21(24-23(28)31-15-17-4-2-1-3-5-17)22(27)32-20-12-8-18(9-13-20)25(29)30/h1-13,21,26H,14-15H2,(H,24,28)/t21-/m0/s1
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-L-Tyrosine 4-Nitrophenyl Ester Common Name
- L-Tyrosine, N-[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester Synonym
- Tyrosine, N-carboxy-, N-benzyl p-nitrophenyl ester, L- Synonym
- N-[(Phenylmethoxy)carbonyl]-L-tyrosine 4-nitrophenyl ester Synonym
- N-(Benzyloxycarbonyl)-L-tyrosine p-nitrophenyl ester Synonym
- N-α-Carbobenzoxy-L-tyrosine p-nitrophenyl ester Synonym
- N-Carbobenzoxy-L-tyrosine p-nitrophenyl ester Synonym
- α-N-Benzyloxycarbonyl-L-tyrosine p-nitrophenyl ester Synonym
- p-Nitrophenyl N-benzyloxycarbonyl-L-tyrosine Synonym
- NSC 88489 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 436.42 g/mol | CAS Common Chemistry |
| 436.42000000000013 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)OC2=CC=C(C=C2)N(=O)=O)CC3=CC=C(O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H20N2O7/c26-19-10-6-16(7-11-19)14-21(24-23(28)31-15-17-4-2-1-3-5-17)22(27)32-20-12-8-18(9-13-20)25(29)30/h1-13,21,26H,14-15H2,(H,24,28)/t21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WUHIFOXZYIQZFP-NRFANRHFSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-tyrosine 4-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 131.49 Ų | RDKit |
| 126.65 Ų | chempirical lib | |
| LogP | 3.9479000000000024 | RDKit |
| 3.9479 | RDKit | |
| Molar Refractivity | 115.62500000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 436.12705098 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 |
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200 ppm
180
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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 = 436.42 g/mol. Edit any field — others recompute live.
