Back to Search
Molecule
(2S,3R)-3-(N-Benzyloxycarbonyl)Amino-1-Chloro-4-Phenylthiobutan-2-Ol
CAS: 159878-02-1 · C18H20ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 159878-02-1
- Molecular Formula
- C18H20ClNO3S
- Molecular Mass
- 365.88 g/mol
Identifiers
CAS Registry Number
159878-02-1
SMILES
OC(=N[C@@H](CSc1ccccc1)[C@H](O)CCl)OCc1ccccc1
InChI Key
YMCLVAZUQJPLTE-DLBZAZTESA-N
InChI
InChI=1S/C18H20ClNO3S/c19-11-17(21)16(13-24-15-9-5-2-6-10-15)20-18(22)23-12-14-7-3-1-4-8-14/h1-10,16-17,21H,11-13H2,(H,20,22)/t16-,17+/m0/s1
Names and Synonyms
- (2S,3R)-3-(N-Benzyloxycarbonyl)Amino-1-Chloro-4-Phenylthiobutan-2-Ol Synonym
- Carbamic acid, N-[(1R,2S)-3-chloro-2-hydroxy-1-[(phenylthio)methyl]propyl]-, phenylmethyl ester Synonym
- Carbamic acid, [3-chloro-2-hydroxy-1-[(phenylthio)methyl]propyl]-, phenylmethyl ester, [S-(R*,S*)]- Synonym
- Carbamic acid, [(1R,2S)-3-chloro-2-hydroxy-1-[(phenylthio)methyl]propyl]-, phenylmethyl ester Synonym
- (2S,3R)-1-Chloro-2-hydroxy-3-[(benzyloxycarbonyl)amino]-4-(phenylthio)butane Synonym
- (2S,3R)-3-(N-Benzyloxycarbonyl)amino-1-chloro-4-phenylthiobutan-2-ol Synonym
- (2S,3R)-(-)-3-(Benzyloxycarbonylamino)-1-chloro-4-phenylthiobutan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.88 g/mol | CAS Common Chemistry |
| 365.8820000000001 g/mol | RDKit | |
| 365.882 g/mol | RDKit | |
| 367.765 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(CSC=2C=CC=CC2)C(O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C18H20ClNO3S/c19-11-17(21)16(13-24-15-9-5-2-6-10-15)20-18(22)23-12-14-7-3-1-4-8-14/h1-10,16-17,21H,11-13H2,(H,20,22)/t16-,17+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YMCLVAZUQJPLTE-DLBZAZTESA-N | CAS Common Chemistry |
| Name | (2S,3R)-3-(N-Benzyloxycarbonyl)amino-1-chloro-4-phenylthiobutan-2-ol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.05000000000001 Ų | RDKit |
| 62.05 Ų | RDKit | |
| LogP | 3.8778000000000032 | RDKit |
| 3.8778 | RDKit | |
| 3.76 | chempirical lib | |
| Molar Refractivity | 98.97560000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| Exact Mass | 365.08524217999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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
Convert
Quick conversion
MW = 365.88 g/mol. Edit any field — others recompute live.
