(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL
Thuốc Gốc
Small Molecule
CTHH: C22H31N2O6PS
PTK: 482.53
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H31N2O6PS
Phân tử khối
482.53
Monoisotopic mass
482.164043936
InChI
InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1
InChI Key
InChIKey=CTQDLSDUHUFBQW-LEWJYISDSA-N
IUPAC Name
(2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-[(2-phenylethane)sulfonamido]propyl]phosphoryl}propanoic acid
Traditional IUPAC Name
(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy(1R)-2-methyl-1-(2-phenylethanesulfonamido)propylphosphoryl]propanoic acid
SMILES
[H][C@@](C[P@@](O)(=O)[C@@]([H])(NS(=O)(=O)CCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC=CC(CN)=C1
Độ hòa tan
2.98e-01 g/l
logP
0.69
logS
-3.2
pKa (strongest acidic)
1.52
pKa (Strongest Basic)
9.42
PSA
146.79 Å2
Refractivity
123.81 m3·mol-1
Polarizability
48.88 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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