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137864-22-3 | L-Valine, N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-N-(1-oxopentyl)-, phenylmethyl ester
CAS No: 137864-22-3 Catalog No: AG0013ZW MDL No:
Product Description
Catalog Number:
AG0013ZW
Chemical Name:
L-Valine, N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-N-(1-oxopentyl)-, phenylmethyl ester
CAS Number:
137864-22-3
Molecular Formula:
C31H34N2O3
Molecular Weight:
482.6133
IUPAC Name:
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
InChI:
InChI=1S/C31H34N2O3/c1-4-5-15-29(34)33(30(23(2)3)31(35)36-22-25-11-7-6-8-12-25)21-24-16-18-26(19-17-24)28-14-10-9-13-27(28)20-32/h6-14,16-19,23,30H,4-5,15,21-22H2,1-3H3/t30-/m0/s1
InChI Key:
AYZFVKWRZGNQNU-PMERELPUSA-N
SMILES:
CCCCC(=O)N([C@H](C(=O)OCc1ccccc1)C(C)C)Cc1ccc(cc1)c1ccccc1C#N
EC Number:
427-470-3
Properties
Complexity:
727
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
482.257g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
482.624g/mol
Monoisotopic Mass:
482.257g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
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