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130414-30-1 | Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αR)-
CAS No: 130414-30-1 Catalog No: AG000UE4 MDL No:
Product Description
Catalog Number:
AG000UE4
Chemical Name:
Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αR)-
CAS Number:
130414-30-1
Molecular Formula:
C20H27F3N2O5
Molecular Weight:
432.4340
IUPAC Name:
(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]hexanoic acid
InChI:
InChI=1S/C20H27F3N2O5/c1-2-30-18(28)16(12-11-14-8-4-3-5-9-14)25(19(29)20(21,22)23)15(17(26)27)10-6-7-13-24/h3-5,8-9,15-16H,2,6-7,10-13,24H2,1H3,(H,26,27)/t15-,16-/m0/s1
InChI Key:
QKGKAQLXEOARHX-HOTGVXAUSA-N
SMILES:
CCOC(=O)[C@H](N[C@H](C(=O)O)CCCCNC(=O)C(F)(F)F)CCc1ccccc1
EC Number:
603-417-1
Properties
Complexity:
565
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
432.187g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
432.44g/mol
Monoisotopic Mass:
432.187g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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