2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid
Thuốc Gốc
Small Molecule
CTHH: C8H13N3O5S
PTK: 263.271
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
263.271
Monoisotopic mass
263.057591231
InChI
InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5-,6+/m0/s1
InChI Key
InChIKey=BKLXHXYNMPKLBR-ZXEDONINSA-N
IUPAC Name
(2R)-2-amino-3-{[(3S)-5-[(R)-amino(carboxy)methyl]-2,3-dihydro-1,2-oxazol-3-yl]sulfanyl}propanoic acid
Traditional IUPAC Name
(2R)-2-amino-3-{[(3S)-5-[(R)-amino(carboxy)methyl]-2,3-dihydro-1,2-oxazol-3-yl]sulfanyl}propanoic acid
SMILES
N[C@@H](CS[C@@H]1NOC(=C1)[C@@H](N)C(O)=O)C(O)=O
Độ hòa tan
1.12e+01 g/l
logP
-6.3
logS
-1.4
pKa (strongest acidic)
1.02
pKa (Strongest Basic)
9.16
PSA
147.9 Å2
Refractivity
70.27 m3·mol-1
Polarizability
24.82 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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