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119895-95-3 | 2,5,8,11-Tetraazatridecan-13-oic acid, 5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-
CAS No: 119895-95-3 Catalog No: AG000PTX MDL No:
Product Description
Catalog Number:
AG000PTX
Chemical Name:
2,5,8,11-Tetraazatridecan-13-oic acid, 5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-
CAS Number:
119895-95-3
Molecular Formula:
C16H29N5O8
Molecular Weight:
419.4302
IUPAC Name:
2-[bis[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
InChI:
InChI=1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)
InChI Key:
RZESKRXOCXWCFX-UHFFFAOYSA-N
SMILES:
CNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC)CC(=O)O
EC Number:
601-640-9
Properties
Complexity:
544
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
419.202g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
419.435g/mol
Monoisotopic Mass:
419.202g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
180A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-9
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