S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL)
Thuốc Gốc
Small Molecule
CTHH: C18H35N2O7PS
PTK: 454.518
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H35N2O7PS
Phân tử khối
454.518
Monoisotopic mass
454.190258686
InChI
InChI=1S/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/t16-/m0/s1
InChI Key
InChIKey=IPSBILXXAVXCDA-INIZCTEOSA-N
IUPAC Name
[(3R)-3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphinic acid
Traditional IUPAC Name
(3R)-3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxyphosphinic acid
SMILES
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCC)C(C)(C)CO[P@]([H])(O)=O
Độ hòa tan
5.84e-02 g/l
logP
0.23
logS
-3.9
pKa (strongest acidic)
2.18
pKa (Strongest Basic)
-1.5
PSA
142.03 Å2
Refractivity
112 m3·mol-1
Polarizability
47.9 Å3
Rotatable Bond Count
17
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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