-
Name
(S)-3-((S)-2-(2-(2-tert-butylphenylamino)-2-oxoacetamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
- EINECS
- CAS No. 254750-02-2
- Density 1.386 g/cm3
- Solubility
- Melting Point
- Formula C26H27F4NO7
- Boiling Point
- Molecular Weight 569.51
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms (3S)-3-[[(2S)-2-[[2-(2-tert-Butylanilino)-2-oxoacetyl]amino]propanoyl] amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;
- PSA 150.90000
- LogP 3.44610
Emricasan Specification
The Emricasan, with the CAS registry number 254750-02-2, is also known as (3S)-3-[(N-{[(2-tert-Butylphenyl)amino](oxo)acetyl}-L-alanyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid. It belongs to the classification code of Prevention of fibrosis and inflammation in chronic liver disease. This chemical's molecular formula is C26H27F4NO7 and molecular weight is 569.51. What's more, its IUPAC name is called (3S)-3-[[(2S)-2-[[2-(2-tert-Butylanilino)-2-oxoacetyl]amino]propanoyl] amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
Physical properties about Emricasan are: (1)ACD/LogP: 3.54; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 10; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 12; (6)Polar Surface Area: 150.9 Å2; (7)Index of Refraction: 1.55; (8)Molar Refractivity: 130.96 cm3; (9)Molar Volume: 410.86 cm3; (10)Surface Tension: 48.725 dyne/cm; (11)Density: 1.386 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Nc1ccccc1C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)COc2c(F)c(F)cc(F)c2F)CC(=O)O)C
(2) InChI: InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1
(3) InChIKey: SCVHJVCATBPIHN-SJCJKPOMSA-N
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