S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL)
Thuốc Gốc
Small Molecule
CTHH: C17H33N2O7PS
PTK: 440.492
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H33N2O7PS
Phân tử khối
440.492
Monoisotopic mass
440.174608622
InChI
InChI=1S/C17H33N2O7PS/c1-4-5-6-7-14(21)28-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-26-27(24)25/h15,22,27H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H,24,25)/t15-/m0/s1
InChI Key
InChIKey=RXYQLYCKZTXHTF-HNNXBMFYSA-N
IUPAC Name
[(3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphinic acid
Traditional IUPAC Name
(3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxyphosphinic acid
SMILES
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCC)C(C)(C)CO[P@]([H])(O)=O
Độ hòa tan
6.86e-02 g/l
logP
-0.16
logS
-3.8
pKa (strongest acidic)
2.18
pKa (Strongest Basic)
-1.5
PSA
142.03 Å2
Refractivity
107.4 m3·mol-1
Polarizability
45.78 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
0
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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