3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
Thuốc Gốc
Small Molecule
CTHH: C18H19NO5
PTK: 329.3472
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
329.3472
Monoisotopic mass
329.126322723
InChI
InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1
InChI Key
InChIKey=JXJYTERRLRAUSF-JKSUJKDBSA-N
IUPAC Name
(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid
Traditional IUPAC Name
(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid
SMILES
[H][C@@](CC1=CC=CC=C1)(NC(=O)OCC1=CC=CC=C1)[C@@]([H])(O)C(O)=O
Độ hòa tan
1.78e-01 g/l
logP
2.61
logS
-3.3
pKa (strongest acidic)
3.75
pKa (Strongest Basic)
-4.1
PSA
95.86 Å2
Refractivity
86.76 m3·mol-1
Polarizability
33.7 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
3
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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