Tìm theo
1-[(1s)-Carboxy-2-(Methylsulfinyl)Ethyl]-(3r)-[(5s)-5-Amino-5-Carboxypentanamido]-(4r)-Sulfanylazeti
Thuốc Gốc
Small Molecule
CTHH: C13H21N3O7S2
PTK: 395.452
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C13H21N3O7S2
Phân tử khối
395.452
Monoisotopic mass
395.082091421
InChI
InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7-,9-,11+,25-/m0/s1
InChI Key
InChIKey=UFLVUEXXBDLOEJ-NBHIPWOASA-N
IUPAC Name
(2S)-2-amino-5-{[(3S,4R)-1-[(1R)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid
Traditional IUPAC Name
(2S)-2-amino-5-{[(3S,4R)-1-[(1R)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid
SMILES
C[S@](=O)C[C@H](N1[C@H](S)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O
Độ hòa tan
1.63e+00 g/l
logP
-5.5
logS
-2.4
pKa (strongest acidic)
1.85
pKa (Strongest Basic)
9.49
PSA
167.1 Å2
Refractivity
90 m3·mol-1
Polarizability
37.89 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03004
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936551
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506055
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