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18014-11-4 | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2-amino-1-oxopropyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
CAS No: 18014-11-4 Catalog No: AG0021Q5 MDL No:
Product Description
Catalog Number:
AG0021Q5
Chemical Name:
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2-amino-1-oxopropyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
CAS Number:
18014-11-4
Molecular Formula:
C11H17N3O4S
Molecular Weight:
287.3354
IUPAC Name:
(2S,5R,6R)-6-(2-aminopropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI:
InChI=1S/C11H17N3O4S/c1-4(12)7(15)13-5-8(16)14-6(10(17)18)11(2,3)19-9(5)14/h4-6,9H,12H2,1-3H3,(H,13,15)(H,17,18)/t4?,5-,6+,9-/m1/s1
InChI Key:
RAKMDIQXGAATRN-WABGUNGASA-N
SMILES:
O=C(C(N)C)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
287.094g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
287.334g/mol
Monoisotopic Mass:
287.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.4
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