BENZOYL-TYROSINE-ALANINE-METHYL KETONE
Thuốc Gốc
Small Molecule
CTHH: C21H24N2O5
PTK: 384.4257
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H24N2O5
Phân tử khối
384.4257
Monoisotopic mass
384.168521888
InChI
InChI=1S/C21H24N2O5/c1-14(15(2)24)22-20(26)19(12-16-8-10-18(25)11-9-16)23-21(27)28-13-17-6-4-3-5-7-17/h3-11,14,19,25H,12-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,19-/m0/s1
InChI Key
InChIKey=CLDDOKCDXBMMKZ-LIRRHRJNSA-N
IUPAC Name
benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate
Traditional IUPAC Name
benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate
SMILES
[H][C@@](C)(NC(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC(=O)OCC1=CC=CC=C1)C(C)=O
Độ hòa tan
1.82e-02 g/l
logP
2.73
logS
-4.3
pKa (strongest acidic)
9.5
pKa (Strongest Basic)
-4.5
PSA
104.73 Å2
Refractivity
103.63 m3·mol-1
Polarizability
40.23 Å3
Rotatable Bond Count
9
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
Tài Liệu Tham Khảo Thêm
drugbank
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