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1019112-29-8 | β-Alanine, N-[4-[(1S)-1-[(R)-(4-chlorophenyl)(7-fluoro-5-methyl-1H-indol-3-yl)methyl]butyl]benzoyl]-
CAS No: 1019112-29-8 Catalog No: AG0005XS MDL No:
Product Description
Catalog Number:
AG0005XS
Chemical Name:
β-Alanine, N-[4-[(1S)-1-[(R)-(4-chlorophenyl)(7-fluoro-5-methyl-1H-indol-3-yl)methyl]butyl]benzoyl]-
CAS Number:
1019112-29-8
Molecular Formula:
C30H30ClFN2O3
Molecular Weight:
521.0222
IUPAC Name:
3-[[4-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
InChI:
InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36)/t23-,28+/m1/s1
InChI Key:
FYRJJCYFYLLOSC-LXFBAYGMSA-N
SMILES:
CCC[C@@H]([C@@H](c1c[nH]c2c1cc(C)cc2F)c1ccc(cc1)Cl)c1ccc(cc1)C(=O)NCCC(=O)O
UNII:
03TW1410NL
Properties
Complexity:
753
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
520.193g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
521.029g/mol
Monoisotopic Mass:
520.193g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
82.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7
Literature
| Title | Journal |
|---|---|
| A novel series of glucagon receptor antagonists with reduced molecular weight and lipophilicity. | Bioorganic & medicinal chemistry letters 20120101 |
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