Tìm theo
Sp-722
Thuốc Gốc
Small Molecule
CTHH: C17H20N2O9S
PTK: 428.414
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
428.414
Monoisotopic mass
428.088950938
InChI
InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1
InChI Key
InChIKey=NDDOUBGQRWFVQM-QWHCGFSZSA-N
IUPAC Name
(2S)-2-({4-[(2R)-2-carboxypyrrolidine-1-sulfonyl]phenyl}formamido)pentanedioic acid
Traditional IUPAC Name
(2S)-2-({4-[(2R)-2-carboxypyrrolidine-1-sulfonyl]phenyl}formamido)pentanedioic acid
SMILES
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)S(=O)(=O)N1CCC[C@]1([H])C(O)=O)C(O)=O
Độ hòa tan
6.11e-01 g/l
logP
-0.11
logS
-2.9
pKa (strongest acidic)
2.4
pKa (Strongest Basic)
-1.3
PSA
178.38 Å2
Refractivity
96.72 m3·mol-1
Polarizability
40.68 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
9
H Bond Donor Count
4
Physiological Charge
-3
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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