Back to Search
Molecule
1,1-Dimethylethyl 2-[(2S,3S)-3-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Hydroxy-4-Phenylbutyl]-2-[[4-(2-Pyridinyl)Phenyl]Methyl]Hydrazinecarboxylate
CAS: 198904-86-8 · C32H42N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 198904-86-8
- Molecular Formula
- C32H42N4O5
- Molecular Mass
- 562.71 g/mol
Identifiers
CAS Registry Number
198904-86-8
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)N=C(O)OC(C)(C)C
InChI Key
KYSDBVSJLBOZDZ-NSOVKSMOSA-N
InChI
InChI=1S/C32H42N4O5/c1-31(2,3)40-29(38)34-27(20-23-12-8-7-9-13-23)28(37)22-36(35-30(39)41-32(4,5)6)21-24-15-17-25(18-16-24)26-14-10-11-19-33-26/h7-19,27-28,37H,20-22H2,1-6H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl 2-[(2S,3S)-3-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Hydroxy-4-Phenylbutyl]-2-[[4-(2-Pyridinyl)Phenyl]Methyl]Hydrazinecarboxylate Systematic Name
- Hydrazinecarboxylic acid, 2-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]-, 1,1-dimethylethyl ester Synonym
- Hydrazinecarboxylic acid, 2-[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]-, 1,1-dimethylethyl ester, [S-(R*,R*)]- Synonym
- 1,1-Dimethylethyl 2-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]hydrazinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 562.71 g/mol | CAS Common Chemistry |
| 562.7110000000001 g/mol | RDKit | |
| 562.711 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NN(CC=1C=CC(=CC1)C2=NC=CC=C2)CC(O)C(NC(=O)OC(C)(C)C)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C32H42N4O5/c1-31(2,3)40-29(38)34-27(20-23-12-8-7-9-13-23)28(37)22-36(35-30(39)41-32(4,5)6)21-24-15-17-25(18-16-24)26-14-10-11-19-33-26/h7-19,27-28,37H,20-22H2,1-6H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KYSDBVSJLBOZDZ-NSOVKSMOSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]hydrazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 120.0 Ų | RDKit |
| 119.24 Ų | chempirical lib | |
| LogP | 5.896000000000006 | RDKit |
| 5.896 | RDKit | |
| 5.35 | chempirical lib | |
| Molar Refractivity | 161.82739999999967 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4062 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 562.3155204440001 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 = 562.71 g/mol. Edit any field — others recompute live.
