S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioa
Thuốc Gốc
Small Molecule
CTHH: C19H37N2O8PS
PTK: 484.544
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H37N2O8PS
Phân tử khối
484.544
Monoisotopic mass
484.200823372
InChI
InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1
InChI Key
InChIKey=JIQRMRIKUIPMRV-QGZVFWFLSA-N
IUPAC Name
[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphonic acid
Traditional IUPAC Name
(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphonic acid
SMILES
[H][C@@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCC)C(C)(C)COP(O)(O)=O
Độ hòa tan
3.96e-02 g/l
logP
1.11
logS
-4.1
pKa (strongest acidic)
1.79
pKa (Strongest Basic)
-1.5
PSA
162.26 Å2
Refractivity
118.68 m3·mol-1
Polarizability
50.77 Å3
Rotatable Bond Count
18
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
0
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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