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Molecule
O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-L-Serine
CAS: 1676-75-1 · C15H21NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1676-75-1
- Molecular Formula
- C15H21NO5
- Molecular Mass
- 295.34 g/mol
Identifiers
CAS Registry Number
1676-75-1
SMILES
CC(C)(C)OC[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
TXDGEONUWGOCJG-LBPRGKRZSA-N
InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-10-12(13(17)18)16-14(19)20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
Names and Synonyms
- O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-L-Serine Systematic Name
- L-Serine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]- Synonym
- Alanine, 3-tert-butoxy-N-carboxy-, N-benzyl ester, L- Synonym
- Alanine, 3-tert-butoxy-N-carboxy-, N-benzyl ester Synonym
- O-(1,1-Dimethylethyl)-N-[(phenylmethoxy)carbonyl]-L-serine Synonym
- N-Carbobenzoxy-O-tert-butyl-L-serine Synonym
- N-Benzyloxycarbonyl-O-tert-butyl-L-serine Synonym
- N-Benzyloxycarbonyl-O-tert-butylserine Synonym
- (2S)-2-{[(Benzyloxy)carbonyl]amino}-3-tert-butoxypropanoic acid Synonym
- (S)-2-[(Benzyloxycarbonyl)amino]-3-tert-butoxypropionic acid Synonym
- (2S)-3-[(2-Methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.34 g/mol | CAS Common Chemistry |
| 295.33500000000004 g/mol | RDKit | |
| 295.335 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)COC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO5/c1-15(2,3)21-10-12(13(17)18)16-14(19)20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TXDGEONUWGOCJG-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 83.5-85.0 °C | CAS Common Chemistry |
| Name | O-(1,1-Dimethylethyl)-N-[(phenylmethoxy)carbonyl]-L-serine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 2.3855000000000004 | RDKit |
| 2.3855 | RDKit | |
| 2.37 | chempirical lib | |
| Molar Refractivity | 78.42360000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 295.141972772 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 = 295.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H21NO5.
