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115857-47-1 | Octanoic acid, 5-amino-3,4-dihydroxy-7-methyl-2-(1-methylethyl)-, [2R-(2R*,3R*,4R*,5S*)]- (9CI)
CAS No: 115857-47-1 Catalog No: AG000GYP MDL No:
Product Description
Catalog Number:
AG000GYP
Chemical Name:
Octanoic acid, 5-amino-3,4-dihydroxy-7-methyl-2-(1-methylethyl)-, [2R-(2R*,3R*,4R*,5S*)]- (9CI)
CAS Number:
115857-47-1
Molecular Formula:
C12H25NO4
Molecular Weight:
247.3312
IUPAC Name:
5-amino-3,4-dihydroxy-7-methyl-2-propan-2-yloctanoic acid
InChI:
InChI=1S/C12H25NO4/c1-6(2)5-8(13)10(14)11(15)9(7(3)4)12(16)17/h6-11,14-15H,5,13H2,1-4H3,(H,16,17)
InChI Key:
PWGMWPXTBHYKNG-UHFFFAOYSA-N
SMILES:
CC(CC(C(C(C(C(=O)O)C(C)C)O)O)N)C
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.178g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
247.335g/mol
Monoisotopic Mass:
247.178g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6
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