O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID
Thuốc Gốc
Small Molecule
CTHH: C22H27N2O8P
PTK: 478.4321
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
478.4321
Monoisotopic mass
478.150502362
InChI
InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1
InChI Key
InChIKey=UPJNMOBJDSFRTI-FCEWJHQRSA-N
IUPAC Name
(2S)-2-({[(1R)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]ethyl](hydroxy)phosphoryl}oxy)-3-phenylpropanoic acid
Traditional IUPAC Name
(2S)-2-{[(1R)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]ethyl(hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid
SMILES
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@]([H])(C)[P@](O)(=O)O[C@@]([H])(CC1=CC=CC=C1)C(O)=O
Độ hòa tan
1.87e-02 g/l
logP
2.35
logS
-4.4
pKa (strongest acidic)
0.84
pKa (Strongest Basic)
-4.9
PSA
151.26 Å2
Refractivity
117.9 m3·mol-1
Polarizability
45.73 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
-2
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading