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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-O-(1,1-Dimethylethyl)-L-Serine
CAS: 13734-38-8 · C12H23NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13734-38-8
- Molecular Formula
- C12H23NO5
- Molecular Mass
- 261.32 g/mol
Identifiers
CAS Registry Number
13734-38-8
SMILES
CC(C)(C)OC[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
BPYLRGKEIUPMRJ-QMMMGPOBSA-N
InChI
InChI=1S/C12H23NO5/c1-11(2,3)17-7-8(9(14)15)13-10(16)18-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-O-(1,1-Dimethylethyl)-L-Serine Synonym
- L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)- Synonym
- Alanine, 3-tert-butoxy-N-carboxy-, N-tert-butyl ester, L- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-L-serine Synonym
- N-tert-Butoxycarbonyl-O-tert-butyl-L-serine Synonym
- (2S)-3-tert-Butoxy-2-[(tert-butoxycarbonyl)amino]propanoic acid Synonym
- NSC 334309 Synonym
- 78: PN: WO2005023986 PAGE: 189 claimed protein Synonym
- Boc-L-ser(OBu-t)-OH Synonym
- (2S)-3-(tert-Butoxy)-2-[[(tert-butoxy)carbonyl]amino]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.32 g/mol | CAS Common Chemistry |
| 261.318 g/mol | RDKit | |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-L-serine | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)COC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H23NO5/c1-11(2,3)17-7-8(9(14)15)13-10(16)18-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BPYLRGKEIUPMRJ-QMMMGPOBSA-N | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 1.9838000000000002 | RDKit |
| 1.9838 | RDKit | |
| Molar Refractivity | 68.03060000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 261.15762283600003 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
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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 = 261.32 g/mol. Edit any field — others recompute live.
