NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE
Thuốc Gốc
Small Molecule
CTHH: C22H26N2O5
PTK: 398.4522
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
398.4522
Monoisotopic mass
398.184171952
InChI
InChI=1S/C22H26N2O5/c1-16(20(26)12-13-25)23-21(27)19(14-17-8-4-2-5-9-17)24-22(28)29-15-18-10-6-3-7-11-18/h2-11,16,19,25H,12-15H2,1H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1
InChI Key
InChIKey=UUOOAGBWJUGBMV-APWZRJJASA-N
IUPAC Name
benzyl N-[(1S)-1-{[(2R)-5-hydroxy-3-oxopentan-2-yl]carbamoyl}-2-phenylethyl]carbamate
Traditional IUPAC Name
benzyl N-[(1S)-1-{[(2R)-5-hydroxy-3-oxopentan-2-yl]carbamoyl}-2-phenylethyl]carbamate
SMILES
[H][C@](C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CCO
Độ hòa tan
1.46e-02 g/l
logP
2.45
logS
-4.4
pKa (strongest acidic)
12.7
pKa (Strongest Basic)
-2.4
PSA
104.73 Å2
Refractivity
108.05 m3·mol-1
Polarizability
42.25 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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