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Molecule
(Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenebutanoic Acid
CAS: 101555-61-7 · C15H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101555-61-7
- Molecular Formula
- C15H21NO4
- Molecular Mass
- 279.34 g/mol
Identifiers
CAS Registry Number
101555-61-7
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)Cc1ccccc1
InChI Key
ACKWQHCPHJQANL-GFCCVEGCSA-N
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(10-13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
Names and Synonyms
- (Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenebutanoic Acid Synonym
- Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)- Synonym
- Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (R)- Synonym
- (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic acid Synonym
- (+)-(βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic acid Synonym
- (R)-3-(tert-Butoxycarbonylamino)-4-phenylbutanoic acid Synonym
- (3R)-3-[[(tert-Butoxy)carbonyl]amino]-4-phenylbutanoic acid Synonym
- (3R)-3-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.34 g/mol | CAS Common Chemistry |
| 279.33599999999996 g/mol | RDKit | |
| 279.336 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(10-13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ACKWQHCPHJQANL-GFCCVEGCSA-N | CAS Common Chemistry |
| Name | (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.8015000000000008 | RDKit |
| 2.8015 | RDKit | |
| 2.66 | chempirical lib | |
| Molar Refractivity | 77.08860000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 279.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 279.34 g/mol. Edit any field — others recompute live.
Related
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