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Boc-Leu-Oh Monohydrate
CAS: 200936-87-4 | C11H23NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
200936-87-4
Molecular Formula:
C11H23NO5
Molecular Mass:
249.31 g/mol
Names and Synonyms:
Boc-Leu-Oh Monohydrate
L-Leucine, N-[(1,1-dimethylethoxy)carbonyl]-, hydrate (1:1)
L-Leucine, N-[(1,1-dimethylethoxy)carbonyl]-, monohydrate
Boc-Leu-OH monohydrate
(S)-2-((tert-Butoxycarbonyl)amino)-4-methylpentanoic acid hydrate
Identifiers:
SMILES:
CC(C)C[C@H](N=C(O)OC(C)(C)C)C(=O)O.O
InChI:
InChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m0./s1
Key Properties
Melting Point
74 °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 |
|---|
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 | 249.31 g/mol | CAS Common Chemistry |
| 249.30699999999996 g/mol | RDKit | |
| 249.157622836 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=URQQEIOTRWJXBA-QRPNPIFTSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | Boc-Leu-OH monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 110.62 Ų | RDKit |
| LogP | 1.3901000000000001 | RDKit |
| Molar Refractivity | 65.39440000000003 | RDKit |
