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Molecule
4-(1,1-Dimethylethyl) Hydrogen N-[(Phenylmethoxy)Carbonyl]-L-Aspartate
CAS: 5545-52-8 · C16H21NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5545-52-8
- Molecular Formula
- C16H21NO6
- Molecular Mass
- 323.35 g/mol
Identifiers
CAS Registry Number
5545-52-8
SMILES
CC(C)(C)OC(=O)C[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
HLSLRFBLVZUVIE-LBPRGKRZSA-N
InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1
Names and Synonyms
- 4-(1,1-Dimethylethyl) Hydrogen N-[(Phenylmethoxy)Carbonyl]-L-Aspartate Systematic Name
- L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester Synonym
- Aspartic acid, N-carboxy-, N-benzyl 4-tert-butyl ester, L- Synonym
- 4-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate Synonym
- N-(Benzyloxycarbonyl)-L-aspartic acid β-tert-butyl ester Synonym
- N-(Benzyloxycarbonyl)aspartic acid β-tert-butyl ester Synonym
- N-Benzyloxycarbonyl-L-aspartic acid 4-tert-butyl ester Synonym
- (2S)-4-[(2-Methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.35 g/mol | CAS Common Chemistry |
| 323.345 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HLSLRFBLVZUVIE-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.42 Ų | RDKit |
| LogP | 2.3022 | RDKit |
| 2.17 | chempirical lib | |
| Molar Refractivity | 83.18060000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 323.13688739199995 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
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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 = 323.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H21NO6.
