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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
Names and Synonyms:
Tert-Butyloxycarbonyl-L-Alanine-N-Hydroxysuccinimide
L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester
Succinimide, N-[(N-carboxy-L-alanyl)oxy]-, tert-butyl ester
Carbamic acid, [2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester, (S)-
Carbamic acid, [(1S)-2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester
Alanine, N-carboxy-, N-tert-butyl ester, succinimido deriv., L-
L-Alanine, 2,5-pyrrolidinedione deriv.
N-tert-Butoxycarbonyl-L-alanine N-hydroxysuccinimide ester
tert-Butoxycarbonyl-L-alanine succinimido ester
N-tert-Butyloxycarbonyl-L-alanine N-hydroxysuccinimide ester
tert-Butyloxycarbonyl-L-alanine-N-hydroxysuccinimide
NSC 334372
tert-Butyloxycarbonyl-L-alanine N-hydroxysuccinimide ester
(S)-2,5-Dioxopyrrolidin-1-yl 2-((tert-butoxycarbonyl)amino)propanoate
Identifiers:
SMILES:
C[C@H](N=C(O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
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
Key Properties
Melting Point
143-144 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.28 g/mol | CAS Common Chemistry |
| 286.284 g/mol | RDKit | |
| 286.116486296 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 |
| LogP | 0.7111999999999998 | RDKit |
| Molar Refractivity | 67.54280000000003 | RDKit |
