(2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid
Thuốc Gốc
Small Molecule
CTHH: C24H18Cl2F3NO3
PTK: 496.306
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H18Cl2F3NO3
Phân tử khối
496.306
Monoisotopic mass
495.061583476
InChI
InChI=1S/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/t21-/m1/s1
InChI Key
InChIKey=LAJJKGIZTCCOHY-OAQYLSRUSA-N
IUPAC Name
(2R)-2-[1-(2,4-dichlorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}formamido]-3-phenylpropanoic acid
Traditional IUPAC Name
(2R)-2-[1-(2,4-dichlorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}formamido]-3-phenylpropanoic acid
SMILES
OC(=O)[C@@H](CC1=CC=CC=C1)N(CC1=CC=CC(=C1)C(F)(F)F)C(=O)C1=CC=C(Cl)C=C1Cl
Độ hòa tan
3.79e-04 g/l
logP
6.78
logS
-6.1
pKa (strongest acidic)
3.59
pKa (Strongest Basic)
-1.6
PSA
57.61 Å2
Refractivity
120.32 m3·mol-1
Polarizability
44.14 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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