N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE
Thuốc Gốc
Small Molecule
CTHH: C24H32N2O5
PTK: 428.5213
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
428.5213
Monoisotopic mass
428.231122144
InChI
InChI=1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1
InChI Key
InChIKey=ZUWYQZGBCBSHFK-HSQYWUDLSA-N
IUPAC Name
benzyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl}-3-methylbutyl]carbamate
Traditional IUPAC Name
benzyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl}-3-methylbutyl]carbamate
SMILES
[H][C@@](C)(O)[C@]([H])(CC1=CC=C(O)C=C1)NC(=O)[C@]([H])(CC(C)C)NC(=O)OCC1=CC=CC=C1
Độ hòa tan
8.46e-03 g/l
logP
3.75
logS
-4.7
pKa (strongest acidic)
9.5
pKa (Strongest Basic)
-2.8
PSA
107.89 Å2
Refractivity
118.3 m3·mol-1
Polarizability
46.66 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
4
H Bond Donor Count
4
Physiological Charge
0
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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