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Molecule
L-Tyrosine, N-[(1,1-Dimethylethoxy)Carbonyl]-O-(Phenylmethyl)-, 2,5-Dioxo-1-Pyrrolidinyl Ester
CAS: 34805-19-1 · C25H28N2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34805-19-1
- Molecular Formula
- C25H28N2O7
- Molecular Mass
- 468.51 g/mol
Identifiers
CAS Registry Number
34805-19-1
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O
InChI Key
GKLFTQJJYUFASW-FQEVSTJZSA-N
InChI
InChI=1S/C25H28N2O7/c1-25(2,3)33-24(31)26-20(23(30)34-27-21(28)13-14-22(27)29)15-17-9-11-19(12-10-17)32-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,26,31)/t20-/m0/s1
Names and Synonyms
- L-Tyrosine, N-[(1,1-Dimethylethoxy)Carbonyl]-O-(Phenylmethyl)-, 2,5-Dioxo-1-Pyrrolidinyl Ester Synonym
- L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- Succinimide, N-[[3-[p-(benzyloxy)phenyl]-N-carboxy-L-alanyl]oxy]-, tert-butyl ester Synonym
- Carbamic acid, [2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-2-oxo-1-[[4-(phenylmethoxy)phenyl]methyl]ethyl]-, 1,1-dimethylethyl ester, (S)- Synonym
- Carbamic acid, [(1S)-2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-2-oxo-1-[[4-(phenylmethoxy)phenyl]methyl]ethyl]-, 1,1-dimethylethyl ester Synonym
- Alanine, 3-[p-(benzyloxy)phenyl]-N-carboxy-, N-tert-butyl ester, succinimido deriv. Synonym
- NSC 334285 Synonym
- (2,5-Dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.51 g/mol | CAS Common Chemistry |
| 468.50600000000026 g/mol | RDKit | |
| 468.506 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)ON1C(=O)CCC1=O)CC2=CC=C(OCC=3C=CC=CC3)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C25H28N2O7/c1-25(2,3)33-24(31)26-20(23(30)34-27-21(28)13-14-22(27)29)15-17-9-11-19(12-10-17)32-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,26,31)/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GKLFTQJJYUFASW-FQEVSTJZSA-N | CAS Common Chemistry |
| Name | L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-, 2,5-dioxo-1-pyrrolidinyl ester | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 114.72999999999999 Ų | RDKit |
| 114.73 Ų | RDKit | |
| 114.5 Ų | chempirical lib | |
| LogP | 3.5130000000000026 | RDKit |
| 3.513 | RDKit | |
| 3.17 | chempirical lib | |
| Molar Refractivity | 122.78880000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.36 | RDKit |
| Exact Mass | 468.1896512359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 468.51 g/mol. Edit any field — others recompute live.
