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1381947-10-9 | 4,14-Dioxa-7,12-diazapentadecanoic acid, 6,6-bis[(2-carboxyethoxy)methyl]-8,13-dioxo-15-phenyl-
CAS No: 1381947-10-9 Catalog No: AG00188H MDL No:
Product Description
Catalog Number:
AG00188H
Chemical Name:
4,14-Dioxa-7,12-diazapentadecanoic acid, 6,6-bis[(2-carboxyethoxy)methyl]-8,13-dioxo-15-phenyl-
CAS Number:
1381947-10-9
Molecular Formula:
C25H36N2O12
Molecular Weight:
556.5595
IUPAC Name:
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid
InChI:
InChI=1S/C25H36N2O12/c28-20(7-4-11-26-24(35)39-15-19-5-2-1-3-6-19)27-25(16-36-12-8-21(29)30,17-37-13-9-22(31)32)18-38-14-10-23(33)34/h1-3,5-6H,4,7-18H2,(H,26,35)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChI Key:
HXSBEQPYZYHYRX-UHFFFAOYSA-N
SMILES:
O=C(NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)CCCNC(=O)OCc1ccccc1
Properties
Complexity:
715
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
556.227g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
556.565g/mol
Monoisotopic Mass:
556.227g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
207A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
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