N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid
Thuốc Gốc
Small Molecule
CTHH: C21H26N3O6P
PTK: 447.4214
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
447.4214
Monoisotopic mass
447.155922091
InChI
InChI=1S/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1
InChI Key
InChIKey=WHPKSASOSKNDPY-PKOBYXMFSA-N
IUPAC Name
[(1R)-1-[(2S)-2-(furan-2-ylformamido)-4-methylpentanamido]-2-(1H-indol-3-yl)ethyl]phosphonic acid
Traditional IUPAC Name
(1R)-1-[(2S)-2-(furan-2-ylformamido)-4-methylpentanamido]-2-(1H-indol-3-yl)ethylphosphonic acid
SMILES
[H][C@@](CC(C)C)(NC(=O)C1=CC=CO1)C(=O)N[C@@]([H])(CC1=CNC2=C1C=CC=C2)P(O)(O)=O
Độ hòa tan
6.88e-02 g/l
logP
1.64
logS
-3.8
pKa (strongest acidic)
1.49
pKa (Strongest Basic)
-3.4
PSA
144.66 Å2
Refractivity
114.37 m3·mol-1
Polarizability
43.97 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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