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N-[(1S)-1-Carboxy-3-Phenylpropyl]-L-Alanyl-L-Proline Hydrate (1:2)
CAS: 84680-54-6 | C18H28N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84680-54-6
Molecular Formula:
C18H28N2O7
Molecular Mass:
384.43 g/mol
Names and Synonyms:
N-[(1S)-1-Carboxy-3-Phenylpropyl]-L-Alanyl-L-Proline Hydrate (1:2)
L-Proline, N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-, hydrate (1:2)
L-Proline, 1-[N-(1-carboxy-3-phenylpropyl)-L-alanyl]-, dihydrate, (S)-
L-Proline, N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-, dihydrate
N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl-L-proline hydrate (1:2)
Identifiers:
SMILES:
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O
InChI:
InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.43 g/mol | CAS Common Chemistry |
| 384.42900000000026 g/mol | RDKit | |
| 384.1896512359999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(C(=O)N1CCCC1C(=O)O)C)CCC=2C=CC=CC2.O | CAS Common Chemistry |
| InChI | InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MZYVOFLIPYDBGD-MLZQUWKJSA-N | CAS Common Chemistry |
| Name | N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl-L-proline hydrate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 169.94 Ų | RDKit |
| LogP | -0.5232999999999988 | RDKit |
| Molar Refractivity | 98.38290000000005 | RDKit |
