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1417789-80-0 | 3,5,12,14-Tetraazahexadecanedioic acid, 2,15-bis(4-aminobutyl)-4,13-dioxo-, (2S,15S)-
CAS No: 1417789-80-0 Catalog No: AG001H2B MDL No:MFCD16883073
Product Description
Catalog Number:
AG001H2B
Chemical Name:
3,5,12,14-Tetraazahexadecanedioic acid, 2,15-bis(4-aminobutyl)-4,13-dioxo-, (2S,15S)-
CAS Number:
1417789-80-0
Molecular Formula:
C20H40N6O6
Molecular Weight:
460.5682
MDL Number:
MFCD16883073
IUPAC Name:
6-amino-2-[6-[(5-amino-1-carboxypentyl)carbamoylamino]hexylcarbamoylamino]hexanoic acid
InChI:
InChI=1S/C20H40N6O6/c21-11-5-3-9-15(17(27)28)25-19(31)23-13-7-1-2-8-14-24-20(32)26-16(18(29)30)10-4-6-12-22/h15-16H,1-14,21-22H2,(H,27,28)(H,29,30)(H2,23,25,31)(H2,24,26,32)
InChI Key:
XINOBSKSTMDBRY-UHFFFAOYSA-N
SMILES:
NCCCC[C@@H](C(=O)O)NC(=O)NCCCCCCNC(=O)N[C@H](C(=O)O)CCCCN
Properties
Complexity:
515
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
460.301g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
460.576g/mol
Monoisotopic Mass:
460.301g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
209A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-5.1
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