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Molecule
Tert-Butyloxycarbonyl-L-Alanine-N-Hydroxysuccinimide
CAS: 3392-05-0 · C12H18N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3392-05-0
- Molecular Formula
- C12H18N2O6
- Molecular Mass
- 286.28 g/mol
Identifiers
CAS Registry Number
3392-05-0
SMILES
C[C@H](N=C(O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
InChI Key
COMUWNFVTWKSDT-ZETCQYMHSA-N
InChI
InChI=1S/C12H18N2O6/c1-7(13-11(18)19-12(2,3)4)10(17)20-14-8(15)5-6-9(14)16/h7H,5-6H2,1-4H3,(H,13,18)/t7-/m0/s1
Names and Synonyms
- Tert-Butyloxycarbonyl-L-Alanine-N-Hydroxysuccinimide Synonym
- L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- Succinimide, N-[(N-carboxy-L-alanyl)oxy]-, tert-butyl ester Synonym
- Carbamic acid, [2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester, (S)- Synonym
- Carbamic acid, [(1S)-2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester Synonym
- Alanine, N-carboxy-, N-tert-butyl ester, succinimido deriv., L- Synonym
- L-Alanine, 2,5-pyrrolidinedione deriv. Synonym
- N-tert-Butoxycarbonyl-L-alanine N-hydroxysuccinimide ester Synonym
- tert-Butoxycarbonyl-L-alanine succinimido ester Synonym
- N-tert-Butyloxycarbonyl-L-alanine N-hydroxysuccinimide ester Synonym
- tert-Butyloxycarbonyl-L-alanine-N-hydroxysuccinimide Synonym
- NSC 334372 Synonym
- tert-Butyloxycarbonyl-L-alanine N-hydroxysuccinimide ester Synonym
- (S)-2,5-Dioxopyrrolidin-1-yl 2-((tert-butoxycarbonyl)amino)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.28 g/mol | CAS Common Chemistry |
| 286.284 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)ON1C(=O)CCC1=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O6/c1-7(13-11(18)19-12(2,3)4)10(17)20-14-8(15)5-6-9(14)16/h7H,5-6H2,1-4H3,(H,13,18)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=COMUWNFVTWKSDT-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | tert-Butyloxycarbonyl-L-alanine-N-hydroxysuccinimide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.5 Ų | RDKit |
| 105.27 Ų | chempirical lib | |
| LogP | 0.7111999999999998 | RDKit |
| 0.7112 | RDKit | |
| Molar Refractivity | 67.54280000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 286.116486296 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 = 286.28 g/mol. Edit any field — others recompute live.
