(4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID
Thuốc Gốc
Small Molecule
CTHH: C21H32N2O9S
PTK: 488.552
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
488.552
Monoisotopic mass
488.182851322
InChI
InChI=1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)
InChI Key
InChIKey=VHLMZWXTBDMYOE-UHFFFAOYSA-N
IUPAC Name
N-{4-[2-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
Traditional IUPAC Name
N-[4-(2-{2-[(tert-butoxycarbonyl)amino]ethyl}-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl)phenyl]sulfamic acid
SMILES
CCOC(=O)C(CCNC(=O)OC(C)(C)C)(CC1=CC=C(NS(O)(=O)=O)C=C1)C(=O)OCC
Độ hòa tan
4.31e-02 g/l
logP
2.24
logS
-4
pKa (strongest acidic)
-1.4
pKa (Strongest Basic)
-6.9
PSA
157.33 Å2
Refractivity
118.78 m3·mol-1
Polarizability
49.99 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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