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Molecule
L-Alanyl-L-Proline
CAS: 13485-59-1 · C8H14N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13485-59-1
- Molecular Formula
- C8H14N2O3
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
13485-59-1
SMILES
C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChI Key
WPWUFUBLGADILS-WDSKDSINSA-N
InChI
InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1
Names and Synonyms
- L-Alanyl-L-Proline Synonym
- L-Proline, L-alanyl- Synonym
- Proline, 1-L-alanyl-, L- Synonym
- L-Proline, 1-L-alanyl- Synonym
- Proline, 1-L-alanyl- Synonym
- L-Alanyl-L-proline Synonym
- L-α-Alanyl-L-proline Synonym
- Alanylproline Synonym
- N-Alanylproline Synonym
- NSC 97932 Synonym
- 443: PN: WO2005081628 SEQID: 445 claimed protein Synonym
- 101: PN: US20070066537 PAGE: 17 claimed protein Synonym
- 150: PN: EP2161028 PAGE: 10 claimed protein Synonym
- 76: PN: WO2011146121 PAGE: 115 claimed sequence Synonym
- 12: PN: WO2014170713 SEQID: 112 claimed protein Synonym
- 3: PN: WO2019040282 PAGE: 70 claimed sequence Synonym
- 2: PN: WO2020023418 PAGE: 66 claimed sequence Synonym
- 20: PN: WO2020097235 SEQID: 249 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| 186.21099999999998 g/mol | RDKit | |
| 186.211 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)C(N)C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WPWUFUBLGADILS-WDSKDSINSA-N | CAS Common Chemistry |
| Name | L-Alanyl-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.63000000000001 Ų | RDKit |
| 83.63 Ų | RDKit | |
| 83.4 Ų | chempirical lib | |
| LogP | -0.5907999999999995 | RDKit |
| -0.5908 | RDKit | |
| Molar Refractivity | 46.02020000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 186.100442308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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.
External Resources
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MW = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14N2O3.
