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Molecule
Methyl (Αr,Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-Α-Hydroxybenzenepropanoate
CAS: 124605-42-1 · C15H21NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 124605-42-1
- Molecular Formula
- C15H21NO5
- Molecular Mass
- 295.34 g/mol
Identifiers
CAS Registry Number
124605-42-1
SMILES
COC(=O)[C@H](O)[C@@H](N=C(O)OC(C)(C)C)c1ccccc1
InChI Key
NCALQERIBRYGOK-NWDGAFQWSA-N
InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-11(12(17)13(18)20-4)10-8-6-5-7-9-10/h5-9,11-12,17H,1-4H3,(H,16,19)/t11-,12+/m0/s1
Names and Synonyms
- Methyl (Αr,Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-Α-Hydroxybenzenepropanoate Systematic Name
- Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, methyl ester, (αR,βS)- Synonym
- Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, methyl ester, [R-(R*,S*)]- Synonym
- Methyl (αR,βS)-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxybenzenepropanoate Synonym
- Methyl (2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropionate Synonym
- (2R,3S)-N-tert-Butoxycarbonyl-3-phenylisoserine methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.34 g/mol | CAS Common Chemistry |
| 295.335 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C=1C=CC=CC1)C(O)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-11(12(17)13(18)20-4)10-8-6-5-7-9-10/h5-9,11-12,17H,1-4H3,(H,16,19)/t11-,12+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NCALQERIBRYGOK-NWDGAFQWSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C | CAS Common Chemistry |
| Name | Methyl (αR,βS)-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxybenzenepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 1.9907 | RDKit |
| Molar Refractivity | 78.10760000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 295.14197277200003 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 = 295.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H21NO5.
