(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Phenylalanine Ethyl Ester
Thuốc Gốc
Small Molecule
CTHH: C23H28N2O5S2
PTK: 476.609
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
476.609
Monoisotopic mass
476.143963396
InChI
InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1
InChI Key
InChIKey=NDDSSAGSYFVBTG-SFTDATJTSA-N
IUPAC Name
ethyl (2S)-2-{[(3R)-4-[(4-methylbenzene)sulfonyl]thiomorpholin-3-yl]formamido}-3-phenylpropanoate
Traditional IUPAC Name
ethyl (2S)-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}-3-phenylpropanoate
SMILES
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)OCC
Độ hòa tan
3.48e-03 g/l
logP
3.21
logS
-5.1
pKa (strongest acidic)
11.85
pKa (Strongest Basic)
-5.2
PSA
92.78 Å2
Refractivity
125.67 m3·mol-1
Polarizability
48.97 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
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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