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77171-32-5 | 1-Azabicyclo[3.2.0]hept-3-ene-2-carboxylicacid, 3-[(2-aminoethyl)thio]-6-(1-hydroxyethyl)-7-oxo-, [2S-[2a,5a,6a(S*)]]- (9CI)
CAS No: 77171-32-5 Catalog No: AG0055HE MDL No:
Product Description
Catalog Number:
AG0055HE
Chemical Name:
1-Azabicyclo[3.2.0]hept-3-ene-2-carboxylicacid, 3-[(2-aminoethyl)thio]-6-(1-hydroxyethyl)-7-oxo-, [2S-[2a,5a,6a(S*)]]- (9CI)
CAS Number:
77171-32-5
Molecular Formula:
C11H16N2O4S
Molecular Weight:
272.3207
IUPAC Name:
(2S,5S,6R)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylic acid
InChI:
InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h4-6,8-9,14H,2-3,12H2,1H3,(H,16,17)/t5-,6-,8+,9-/m1/s1
InChI Key:
DZZINIRDDHWAGH-MTSNSDSCSA-N
SMILES:
C[C@H]([C@H]1[C@H]2C=C([C@@H](N2C1=O)C(=O)O)SCCN)O
Properties
Complexity:
412
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
272.083g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
272.319g/mol
Monoisotopic Mass:
272.083g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.2
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