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Molecule
N-(Methoxycarbonyl)-L-Valine
CAS: 74761-42-5 · C7H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74761-42-5
- Molecular Formula
- C7H13NO4
- Molecular Mass
- 175.18 g/mol
Identifiers
CAS Registry Number
74761-42-5
SMILES
COC(O)=N[C@H](C(=O)O)C(C)C
InChI Key
CEFVHPDFGLDQKU-YFKPBYRVSA-N
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
Names and Synonyms
- N-(Methoxycarbonyl)-L-Valine Common Name
- L-Valine, N-(methoxycarbonyl)- Synonym
- Valine, N-carboxy-, N-methyl ester Synonym
- N-(Methoxycarbonyl)-L-valine Synonym
- (S)-2-(Methoxycarbonylamino)-3-methylbutanoic acid Synonym
- (S)-2-Methoxycarbonylamino-3-methylbutyric acid Synonym
- 2-(S)-[(Methoxycarbonyl)amino]-3-methylbutyric acid Synonym
- (2S)-2-(Methoxycarbonylamino)-3-methylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.18 g/mol | CAS Common Chemistry |
| 175.184 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 |
| 0.656 | RDKit | |
| Molar Refractivity | 43.33460000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 175.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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.
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MW = 175.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO4.
