(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHOR
Thuốc Gốc
Small Molecule
CTHH: C20H27N2O6PS
PTK: 454.477
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H27N2O6PS
Phân tử khối
454.477
Monoisotopic mass
454.132743808
InChI
InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1
InChI Key
InChIKey=FNZHLCNFXRRIIC-RBUKOAKNSA-N
IUPAC Name
(2S)-2-[3-(aminomethyl)phenyl]-3-{[(1R)-1-benzenesulfonamido-2-methylpropyl](hydroxy)phosphoryl}propanoic acid
Traditional IUPAC Name
(2S)-2-[3-(aminomethyl)phenyl]-3-[(1R)-1-benzenesulfonamido-2-methylpropyl(hydroxy)phosphoryl]propanoic acid
SMILES
[H][C@@](C[P@](O)(=O)[C@@]([H])(NS(=O)(=O)C1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1
Độ hòa tan
9.39e-01 g/l
logP
0.55
logS
-2.7
pKa (strongest acidic)
1.51
pKa (Strongest Basic)
9.4
PSA
146.79 Å2
Refractivity
114.47 m3·mol-1
Polarizability
45.38 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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