2-{1-[2-Amino-2-(4-Hydroxy-Phenyl)-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic
Thuốc Gốc
Small Molecule
CTHH: C16H21N3O5S
PTK: 367.42
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H21N3O5S
Phân tử khối
367.42
Monoisotopic mass
367.120191487
InChI
InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12-,14-/m0/s1
InChI Key
InChIKey=SMLJDSWXGVMNTH-MNXVOIDGSA-N
IUPAC Name
(2S,4S)-2-[(1S)-1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Traditional IUPAC Name
(2S,4S)-2-[(1S)-1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES
CC1(C)S[C@H](N[C@H]1C(O)=O)[C@@H](NC(=O)[C@@H](N)C1=CC=C(O)C=C1)C=O
Độ hòa tan
4.45e-01 g/l
logP
-2.5
logS
-2.9
pKa (strongest acidic)
2.86
pKa (Strongest Basic)
7.56
PSA
141.75 Å2
Refractivity
91.66 m3·mol-1
Polarizability
36.6 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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