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874908-12-0 | Benzoic acid,4-[2-[[1-[2-[(4-carboxybutyl)amino]phenyl]-3-methylbutyl]amino]-2-oxoethyl]-2-ethoxy-
CAS No: 874908-12-0 Catalog No: AG004FKT MDL No:
Product Description
Catalog Number:
AG004FKT
Chemical Name:
Benzoic acid,4-[2-[[1-[2-[(4-carboxybutyl)amino]phenyl]-3-methylbutyl]amino]-2-oxoethyl]-2-ethoxy-
CAS Number:
874908-12-0
Molecular Formula:
C27H36N2O6
Molecular Weight:
484.5845
IUPAC Name:
4-[2-[[1-[2-(4-carboxybutylamino)phenyl]-3-methylbutyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid
InChI:
InChI=1S/C27H36N2O6/c1-4-35-24-16-19(12-13-21(24)27(33)34)17-25(30)29-23(15-18(2)3)20-9-5-6-10-22(20)28-14-8-7-11-26(31)32/h5-6,9-10,12-13,16,18,23,28H,4,7-8,11,14-15,17H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)
InChI Key:
ZOMBGPVQRXZSGW-UHFFFAOYSA-N
SMILES:
CCOc1cc(ccc1C(=O)O)CC(=O)NC(c1ccccc1NCCCCC(=O)O)CC(C)C
Properties
Complexity:
670
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
484.257g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
484.593g/mol
Monoisotopic Mass:
484.257g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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