N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}carbamoyl)-L-glutamic acid
Thuốc Gốc
Small Molecule
CTHH: C16H19FN2O7S
PTK: 402.395
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H19FN2O7S
Phân tử khối
402.395
Monoisotopic mass
402.089699867
InChI
InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1
InChI Key
InChIKey=IDTMSHGCAZPVLC-RYUDHWBXSA-N
IUPAC Name
(2S)-2-({[(1R)-1-carboxy-2-{[(4-fluorophenyl)methyl]sulfanyl}ethyl]carbamoyl}amino)pentanedioic acid
Traditional IUPAC Name
(2S)-2-({[(1R)-1-carboxy-2-{[(4-fluorophenyl)methyl]sulfanyl}ethyl]carbamoyl}amino)pentanedioic acid
SMILES
[H][C@@](CCC(O)=O)(NC(=O)N[C@@]([H])(CSCC1=CC=C(F)C=C1)C(O)=O)C(O)=O
Độ hòa tan
9.00e-02 g/l
logP
1.02
logS
-3.6
pKa (strongest acidic)
3.11
pKa (Strongest Basic)
-2.5
PSA
153.03 Å2
Refractivity
92.14 m3·mol-1
Polarizability
38.08 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
-3
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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