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Boc-L-Valine
CAS: 13734-41-3 | C10H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13734-41-3
Molecular Formula:
C10H19NO4
Molecular Mass:
217.27 g/mol
Names and Synonyms:
Boc-L-Valine
L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-
Valine, N-carboxy-, N-tert-butyl ester, L-
N-[(1,1-Dimethylethoxy)carbonyl]-L-valine
N-tert-Butoxycarbonyl-L-valine
tert-Butoxycarbonyl-L-valine
N-tert-Butoxycarbonylvaline
N-tert-Butyloxycarbonyl-L-valine
N-α-tert-Butoxycarbonyl-L-valine
BOC-valine
N-tert-Butyloxycarbonylvaline
Boc-L-valine
t-Butoxycarbonyl-L-valine
(S)-N-tert-Butoxycarbonylvaline
(2S)-2-(tert-Butoxycarbonylamino)-3-methylbutanoic acid
N-BOC-L-valine
NSC 197197
N-BOC-valine
(S)-2-(tert-Butoxycarbonylamino)-3-methylbutanoic acid
(2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-methylbutanoic acid
N-tert-Butoxycarbonyl-L-valine vinyl ester
(S)-2-(Boc-amino)-3-methylbutyric acid
(S)-Boc-Valine
Boc-L-Val
(2S)-2-[[(tert-Butoxy)carbonyl]amino]-3-methylbutanoic acid
(2S)-3-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Identifiers:
SMILES:
CC(C)[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
Key Properties
Melting Point
77-79 °C @ Solvent: Ligroine
CAS Common Chemistry
Density
1.19 g/cm³
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 | 217.27 g/mol | CAS Common Chemistry |
| 217.26499999999996 g/mol | RDKit | |
| 217.131408088 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.185 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SZXBQTSZISFIAO-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 77-79 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Boc-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.8247 | RDKit |
| Molar Refractivity | 57.16360000000003 | RDKit |
