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131417-67-9 | 4-Isoxazolepropanoic acid, α-amino-2-[(2,3-dihydro-5-methyl-3-oxo-4-isoxazolyl)methyl]-2,3-dihydro-5-methyl-3-oxo-
CAS No: 131417-67-9 Catalog No: AG000U2C MDL No:
Product Description
Catalog Number:
AG000U2C
Chemical Name:
4-Isoxazolepropanoic acid, α-amino-2-[(2,3-dihydro-5-methyl-3-oxo-4-isoxazolyl)methyl]-2,3-dihydro-5-methyl-3-oxo-
CAS Number:
131417-67-9
Molecular Formula:
C12H15N3O6
Molecular Weight:
297.2640
IUPAC Name:
2-amino-3-[5-methyl-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]-3-oxo-1,2-oxazol-4-yl]propanoic acid
InChI:
InChI=1S/C12H15N3O6/c1-5-8(10(16)14-20-5)4-15-11(17)7(6(2)21-15)3-9(13)12(18)19/h9H,3-4,13H2,1-2H3,(H,14,16)(H,18,19)
InChI Key:
JVQZIHGOCREKGE-UHFFFAOYSA-N
SMILES:
OC(=O)C(Cc1c(C)on(c1=O)Cc1c(C)o[nH]c1=O)N
Properties
Complexity:
580
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.096g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
297.267g/mol
Monoisotopic Mass:
297.096g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.4
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