2-Hydroxy-5-({1-[(4-Methylphenoxy)Methyl]-3-Oxoprop-1-Enyl}Amino)-L-Tyrosine
Thuốc Gốc
Small Molecule
CTHH: C20H22N2O6
PTK: 386.3985
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H22N2O6
Phân tử khối
386.3985
Monoisotopic mass
386.147786446
InChI
InChI=1S/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-7,9-10,16,22,24-25H,8,11,21H2,1H3,(H,26,27)/b14-6-/t16-/m0/s1
InChI Key
InChIKey=FSNBWEOGSXUNGF-VCXBKZMZSA-N
IUPAC Name
(2S)-2-amino-3-(2,4-dihydroxy-5-{[(2Z)-1-(4-methylphenoxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid
Traditional IUPAC Name
(2S)-2-amino-3-(2,4-dihydroxy-5-{[(2Z)-1-(4-methylphenoxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid
SMILES
CC1=CC=C(OC\C(NC2=CC(C[C@H](N)C(O)=O)=C(O)C=C2O)=C\C=O)C=C1
Độ hòa tan
3.42e-02 g/l
logP
-0.67
logS
-4
pKa (strongest acidic)
1.69
pKa (Strongest Basic)
8.84
PSA
142.11 Å2
Refractivity
106.02 m3·mol-1
Polarizability
40.47 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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