S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioa
Thuốc Gốc
Small Molecule
CTHH: C17H33N2O8PS
PTK: 456.491
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H33N2O8PS
Phân tử khối
456.491
Monoisotopic mass
456.169523244
InChI
InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1
InChI Key
InChIKey=KGMBPSVUBJAAEN-OAHLLOKOSA-N
IUPAC Name
[(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphonic acid
Traditional IUPAC Name
(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxyphosphonic acid
SMILES
[H][C@@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCC)C(C)(C)COP(O)(O)=O
Độ hòa tan
2.20e-01 g/l
logP
0.22
logS
-3.3
pKa (strongest acidic)
1.79
pKa (Strongest Basic)
-1.5
PSA
162.26 Å2
Refractivity
109.48 m3·mol-1
Polarizability
46.57 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
0
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading