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188240-32-6 | L-Valine, N-(1,4-dioxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, phenylmethyl ester (9CI)
CAS No: 188240-32-6 Catalog No: AG002GS6 MDL No:
Product Description
Catalog Number:
AG002GS6
Chemical Name:
L-Valine, N-(1,4-dioxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, phenylmethyl ester (9CI)
CAS Number:
188240-32-6
Molecular Formula:
C31H33N5O4
Molecular Weight:
539.6248
IUPAC Name:
benzyl (2S)-3-methyl-2-[4-oxopentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
InChI:
InChI=1S/C31H33N5O4/c1-21(2)29(31(39)40-20-24-9-5-4-6-10-24)36(28(38)18-13-22(3)37)19-23-14-16-25(17-15-23)26-11-7-8-12-27(26)30-32-34-35-33-30/h4-12,14-17,21,29H,13,18-20H2,1-3H3,(H,32,33,34,35)/t29-/m0/s1
InChI Key:
NAMWOKXTBXOXTP-LJAQVGFWSA-N
SMILES:
CC(=O)CCC(=O)N([C@H](C(=O)OCc1ccccc1)C(C)C)Cc1ccc(cc1)c1ccccc1c1[nH]nnn1
Properties
Complexity:
825
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
539.253g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
539.636g/mol
Monoisotopic Mass:
539.253g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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