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N-Methyl-N-[(Phenylmethoxy)Carbonyl]-L-Valine
CAS: 42417-65-2 | C14H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42417-65-2
Molecular Formula:
C14H19NO4
Molecular Mass:
265.31 g/mol
Names and Synonyms:
N-Methyl-N-[(Phenylmethoxy)Carbonyl]-L-Valine
L-Valine, N-methyl-N-[(phenylmethoxy)carbonyl]-
N-Methyl-N-[(phenylmethoxy)carbonyl]-L-valine
N-(Benzyloxycarbonyl)-N-methyl-L-valine
N-(Benzyloxycarbonyl)-N-methylvaline
(S)-N-(Benzyloxycarbonyl)-N-methylvaline
Identifiers:
SMILES:
CC(C)[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1
InChI:
InChI=1S/C14H19NO4/c1-10(2)12(13(16)17)15(3)14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,16,17)/t12-/m0/s1
Key Properties
Melting Point
68.5-69 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 265.31 g/mol | CAS Common Chemistry |
| 265.30899999999997 g/mol | RDKit | |
| 265.131408088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N(C(=O)OCC=1C=CC=CC1)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO4/c1-10(2)12(13(16)17)15(3)14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,16,17)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NNEHOKZDWLJKHP-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 68.5-69 °C | CAS Common Chemistry |
| Name | N-Methyl-N-[(phenylmethoxy)carbonyl]-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | 2.3642000000000003 | RDKit |
| Molar Refractivity | 70.65180000000004 | RDKit |
