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Molecule
[1,1′-Biphenyl]-4-Pentanoic Acid, Γ-[(3-Carboxy-1-Oxopropyl)Amino]-Α-Methyl-, 4-Ethyl Ester, Calcium Salt (2:1), (Αr,Γs)-
CAS: 1369773-39-6 · C24H29CaNO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1369773-39-6
- Molecular Formula
- C24H29CaNO5
- Molecular Mass
- 451.58 g/mol
Identifiers
CAS Registry Number
1369773-39-6
SMILES
CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)N=C(O)CCC(=O)O.[Ca]
InChI Key
SLERTBUHPREHKD-JKSHRDEXSA-N
InChI
InChI=1S/C24H29NO5.Ca/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);/t17-,21+;/m1./s1
Names and Synonyms
- [1,1′-Biphenyl]-4-Pentanoic Acid, Γ-[(3-Carboxy-1-Oxopropyl)Amino]-Α-Methyl-, 4-Ethyl Ester, Calcium Salt (2:1), (Αr,Γs)- Systematic Name
- [1,1′-Biphenyl]-4-pentanoic acid, γ-[(3-carboxy-1-oxopropyl)amino]-α-methyl-, 4-ethyl ester, calcium salt (2:1), (αR,γS)- Synonym
- Sacubitril hemicalcium salt Synonym
- Sacubitril hemicalcium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 451.58 g/mol | CAS Common Chemistry |
| 451.57600000000014 g/mol | RDKit | |
| 451.576 g/mol | RDKit | |
| 453.592 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)CCC(=O)NC(CC=1C=CC(=CC1)C=2C=CC=CC2)CC(C(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H29NO5.Ca/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);/t17-,21+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SLERTBUHPREHKD-JKSHRDEXSA-N | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4-pentanoic acid, γ-[(3-carboxy-1-oxopropyl)amino]-α-methyl-, 4-ethyl ester, calcium salt (2:1), (αR,γS)- | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.19000000000001 Ų | RDKit |
| 96.19 Ų | RDKit | |
| LogP | 4.294500000000002 | RDKit |
| 4.2945 | RDKit | |
| 4.51 | chempirical lib | |
| Molar Refractivity | 122.4716000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 451.167164008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 451.58 g/mol. Edit any field — others recompute live.
