N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ISOLEUCINE
Thuốc Gốc
Small Molecule
CTHH: C18H30N2O7
PTK: 386.44
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H30N2O7
Phân tử khối
386.44
Monoisotopic mass
386.205301324
InChI
InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1
InChI Key
InChIKey=CFABOFMUPCWOPC-LHEWDLALSA-N
IUPAC Name
(2S,3S)-2-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanamido]-3-methylpentanoic acid
Traditional IUPAC Name
(2S,3S)-2-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanamido]-3-methylpentanoic acid
SMILES
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)OCC)[C@@]([H])(C)CC)C(O)=O
Độ hòa tan
1.83e+00 g/l
logP
1.43
logS
-2.3
pKa (strongest acidic)
3.97
pKa (Strongest Basic)
-3.1
PSA
134.33 Å2
Refractivity
94.01 m3·mol-1
Polarizability
40.17 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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