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Molecule
Amprenavir
CAS: 161814-49-9 · C25H35N3O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 161814-49-9
- Molecular Formula
- C25H35N3O6S
- Molecular Mass
- 505.64 g/mol
Identifiers
CAS Registry Number
161814-49-9
SMILES
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChI Key
YMARZQAQMVYCKC-OEMFJLHTSA-N
InChI
InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
Names and Synonyms
- Amprenavir Synonym
- Carbamic acid, N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-furanyl ester Synonym
- Carbamic acid, [3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, tetrahydro-3-furanyl ester, [3S-[3R*(1R*,2S*)]]- Synonym
- Carbamic acid, [(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-furanyl ester Synonym
- VX 478 Synonym
- 141W94 Synonym
- KVX 478 Synonym
- Amprenavir Synonym
- Angenerase Synonym
- Prozei Synonym
- Agenerase Synonym
- Samprenavir Synonym
- APV Synonym
- VX-478 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 505.64 g/mol | CAS Common Chemistry |
| 505.6370000000003 g/mol | RDKit | |
| 505.637 g/mol | RDKit | |
| 505.63 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1COCC1)NC(CC=2C=CC=CC2)C(O)CN(CC(C)C)S(=O)(=O)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YMARZQAQMVYCKC-OEMFJLHTSA-N | CAS Common Chemistry |
| Name | Amprenavir | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 134.68 Ų | RDKit |
| LogP | 2.6072000000000006 | RDKit |
| 2.6072 | RDKit | |
| Molar Refractivity | 134.7648 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.48 | RDKit |
| Exact Mass | 505.22465683999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 505.64 g/mol. Edit any field — others recompute live.
