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Molecule
Benzenebutanoic Acid, Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-Γ-Phenyl-, (S)-
CAS: 190190-50-2 · C21H25NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 190190-50-2
- Molecular Formula
- C21H25NO4
- Molecular Mass
- 355.43 g/mol
Identifiers
CAS Registry Number
190190-50-2
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)C(c1ccccc1)c1ccccc1
InChI Key
YLGVWWIOFMUJSK-KRWDZBQOSA-N
InChI
InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-17(14-18(23)24)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,14H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
Names and Synonyms
- Benzenebutanoic Acid, Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-Γ-Phenyl-, (S)- Systematic Name
- Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-γ-phenyl-, (S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.43 g/mol | CAS Common Chemistry |
| 355.434 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-17(14-18(23)24)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,14H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YLGVWWIOFMUJSK-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-γ-phenyl-, (S)- | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 4.390900000000003 | RDKit |
| 4.3909 | RDKit | |
| Molar Refractivity | 101.66960000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 355.17835828 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.
External Resources
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MW = 355.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H25NO4.
