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Molecule
L-Proline, N-(Methoxycarbonyl)-L-Valyl-5-Methyl-, (5S)-
CAS: 1335316-40-9 · C13H22N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1335316-40-9
- Molecular Formula
- C13H22N2O5
- Molecular Mass
- 286.33 g/mol
Identifiers
CAS Registry Number
1335316-40-9
SMILES
COC(O)=N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)O)C(C)C
InChI Key
PNAXKGVRCAXIJK-GUBZILKMSA-N
InChI
InChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10-/m0/s1
Names and Synonyms
- L-Proline, N-(Methoxycarbonyl)-L-Valyl-5-Methyl-, (5S)- Synonym
- L-Proline, N-(methoxycarbonyl)-L-valyl-5-methyl-, (5S)- Synonym
- N-[2-(S)-[(Methoxycarbonyl)amino]-3-methylbutyryl]-(5S)-5-Methyl-L-proline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.33 g/mol | CAS Common Chemistry |
| 286.32800000000003 g/mol | RDKit | |
| 286.328 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC(C(=O)N1C(C(=O)O)CCC1C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PNAXKGVRCAXIJK-GUBZILKMSA-N | CAS Common Chemistry |
| Name | L-Proline, N-(methoxycarbonyl)-L-valyl-5-methyl-, (5S)- | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.43 Ų | RDKit |
| 99.2 Ų | chempirical lib | |
| LogP | 1.0354999999999994 | RDKit |
| 1.0355 | RDKit | |
| Molar Refractivity | 72.66460000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 286.152871804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
|---|
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 = 286.33 g/mol. Edit any field — others recompute live.
