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Molecule
(2E,4R)-5-[1,1′-Biphenyl]-4-Yl-4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Methyl-2-Pentenoic Acid
CAS: 1012341-48-8 · C23H27NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1012341-48-8
- Molecular Formula
- C23H27NO4
- Molecular Mass
- 381.47 g/mol
Identifiers
CAS Registry Number
1012341-48-8
SMILES
C/C(=C[C@@H](Cc1ccc(-c2ccccc2)cc1)N=C(O)OC(C)(C)C)C(=O)O
InChI Key
JXTNUXJSXXIIFE-VISDOYDDSA-N
InChI
InChI=1S/C23H27NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,24,27)(H,25,26)/b16-14+/t20-/m0/s1
Names and Synonyms
- (2E,4R)-5-[1,1′-Biphenyl]-4-Yl-4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Methyl-2-Pentenoic Acid Systematic Name
- 2-Pentenoic acid, 5-[1,1′-biphenyl]-4-yl-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-, (2E,4R)- Synonym
- (2E,4R)-5-[1,1′-Biphenyl]-4-yl-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-2-pentenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.47 g/mol | CAS Common Chemistry |
| 381.4720000000002 g/mol | RDKit | |
| 381.472 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=CC(NC(=O)OC(C)(C)C)CC=1C=CC(=CC1)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H27NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,24,27)(H,25,26)/b16-14+/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JXTNUXJSXXIIFE-VISDOYDDSA-N | CAS Common Chemistry |
| Name | (2E,4R)-5-[1,1′-Biphenyl]-4-yl-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-2-pentenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.024700000000004 | RDKit |
| 5.0247 | RDKit | |
| Molar Refractivity | 111.66460000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 381.19400834399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 381.47 g/mol. Edit any field — others recompute live.
