(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C23H27N3O4S
PTK: 441.543
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
441.543
Monoisotopic mass
441.172227057
InChI
InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1
InChI Key
InChIKey=UDMBRVGTYILYDX-SVFBPWRDSA-N
IUPAC Name
(2R,4S)-2-[(R)-(benzylcarbamoyl)(2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Traditional IUPAC Name
bpo-BA
SMILES
[H][C@@](NC(=O)CC1=CC=CC=C1)(C(=O)NCC1=CC=CC=C1)[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1
Độ hòa tan
5.32e-03 g/l
logP
0.25
logS
-4.9
pKa (strongest acidic)
2.89
pKa (Strongest Basic)
6.19
PSA
107.53 Å2
Refractivity
118.94 m3·mol-1
Polarizability
46.01 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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