(2S)-2-(phenylmethoxycarbonylamino)-3-(4,4,4-trifluorobutylsulfinyl)propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester
- Iupac Name：9H-fluoren-9-ylmethanol
- CAS No.: 24324-17-2
- Molecular Weight：196.249
- Modify Date.: 2022-04-10 08:04
1. Names and Identifiers
- 1.1 Name
- (2S)-2-(phenylmethoxycarbonylamino)-3-(4,4,4-trifluorobutylsulfinyl)propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester
- 1.2 CAS No.
- 24324-17-2
- 1.3 CID
- 90466
- 1.4 Molecular Formula
- [Pt(CH3)3((CH3)2CO)3](1+)*[BF4](1-)=[Pt(CH3)3((CH3)2CO)3][BF4] (isomer)
- 1.5 Inchi
- InChI=1S/C14H12O/c15-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14-15H,9H2
- 1.6 InChkey
- XXSCONYSQQLHTH-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- C1=CC=C2C(=C1)C(C3=CC=CC=C32)CO
- 1.8 Isomers Smiles
- C1=CC=C2C(=C1)C(C3=CC=CC=C32)CO
2. Properties
- 3.1 Melting point
- 104-107℃
- 3.1 Refractive index
- 1.638
- 3.1 Vapour pressure
- 6.2E-06mmHg at 25°C
- 3.1 Precise Quality
- 196.08900
- 3.1 PSA
- 20.23000
- 3.1 logP
- 2.79120
3. Safety and Handling
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S24/25
- 4.1 Packing Group
- I; II; III
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Computational chemical data
- Molecular Weight: 196.249g/mol
- Molecular Formula: [Pt(CH3)3((CH3)2CO)3](1+)*[BF4](1-)=[Pt(CH3)3((CH3)2CO)3][BF4]
- Compound Is Canonicalized: True
- XLogP3-AA: 2.7
- Exact Mass: 196.088815002
- Monoisotopic Mass: 196.088815002
- Complexity: 203
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 20.2
- Heavy Atom Count: 15
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGgAACAAADQCgmAIwAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkwAEIiAeAwPAOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==
7. Realated Product Infomation
-
674313-78-1
3-(3-methylbutylsulfonyl)propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester
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674319-48-3
3-[4-(methanesulfonamido)phenyl]propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester
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674312-01-7
3-[butyl(ethyl)sulfamoyl]propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester
-
674317-46-5
3-oxo-3-(pentylamino)propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester
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674313-70-3
3-[2-hydroxyethyl(propyl)sulfamoyl]propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester
-
674318-37-7
3-[[2-(methylcarbamoyl)phenyl]thio]propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester
-
674317-76-1
2-[[(2,6-difluorophenyl)-oxomethyl]amino]acetic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester
![(2S)-2-(phenylmethoxycarbonylamino)-3-(4,4,4-trifluorobutylsulfinyl)propanoic acid [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] ester structure](http://structimg.guidechem.com/7/31/15485070.png)
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