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N-(Methoxycarbonyl)-L-Valine
CAS: 74761-42-5 | C7H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74761-42-5
Molecular Formula:
C7H13NO4
Molecular Mass:
175.18 g/mol
Names and Synonyms:
N-(Methoxycarbonyl)-L-Valine
L-Valine, N-(methoxycarbonyl)-
Valine, N-carboxy-, N-methyl ester
N-(Methoxycarbonyl)-L-valine
(S)-2-(Methoxycarbonylamino)-3-methylbutanoic acid
(S)-2-Methoxycarbonylamino-3-methylbutyric acid
2-(S)-[(Methoxycarbonyl)amino]-3-methylbutyric acid
(2S)-2-(Methoxycarbonylamino)-3-methylbutanoic acid
Identifiers:
SMILES:
COC(O)=N[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C7H13NO4/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1
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 | 175.18 g/mol | CAS Common Chemistry |
| 175.184 g/mol | RDKit | |
| 175.084457896 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC(C(=O)O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO4/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CEFVHPDFGLDQKU-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | N-(Methoxycarbonyl)-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.6559999999999999 | RDKit |
| Molar Refractivity | 43.33460000000001 | RDKit |
