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Molecule
(Βs)-4-Cyano-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenebutanoic Acid
CAS: 270065-89-9 · C16H20N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 270065-89-9
- Molecular Formula
- C16H20N2O4
- Molecular Mass
- 304.35 g/mol
Identifiers
CAS Registry Number
270065-89-9
SMILES
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccc(C#N)cc1
InChI Key
UXSGGQWSQPYJTQ-ZDUSSCGKSA-N
InChI
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-4-6-12(10-17)7-5-11/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
Names and Synonyms
- (Βs)-4-Cyano-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenebutanoic Acid Systematic Name
- Benzenebutanoic acid, 4-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)- Synonym
- (βS)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.35 g/mol | CAS Common Chemistry |
| 304.346 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)CC(NC(=O)OC(C)(C)C)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-4-6-12(10-17)7-5-11/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UXSGGQWSQPYJTQ-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | (βS)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.91 Ų | RDKit |
| LogP | 2.6731800000000003 | RDKit |
| 2.6732 | RDKit | |
| Molar Refractivity | 81.80360000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 304.14230712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 304.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H20N2O4.
Benzenebutanoic acid, 2-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)-
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Benzenebutanoic acid, 3-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)-
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Benzenebutanoic acid, 4-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)-
CAS 269726-86-5
Benzenebutanoic acid, 2-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
CAS 270065-83-3
(βS)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid
CAS 270065-86-6
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CAS 13139-14-5
