2-Hydroxy-5-({1-[(2-Naphthyloxy)Methyl]-3-Oxoprop-1-Enyl}Amino)Tyrosine
Thuốc Gốc
Small Molecule
CTHH: C23H22N2O6
PTK: 422.4306
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H22N2O6
Phân tử khối
422.4306
Monoisotopic mass
422.147786446
InChI
InChI=1S/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7+/t19-/m0/s1
InChI Key
InChIKey=PZWMZAFFUAWVDN-CQXYXCHQSA-N
IUPAC Name
(2S)-2-amino-3-(2,4-dihydroxy-5-{[(2E)-1-(naphthalen-2-yloxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid
Traditional IUPAC Name
(2S)-2-amino-3-(2,4-dihydroxy-5-{[(2E)-1-(naphthalen-2-yloxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid
SMILES
[H][C@](N)(CC1=C(O)C=C(O)C(N\C(COC2=CC=C3C=CC=CC3=C2)=C\C=O)=C1)C(O)=O
Độ hòa tan
7.14e-03 g/l
logP
-0.2
logS
-4.8
pKa (strongest acidic)
1.69
pKa (Strongest Basic)
8.84
PSA
142.11 Å2
Refractivity
117.43 m3·mol-1
Polarizability
43.81 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
0
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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