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137863-17-3 | L-Valine, N-(1-oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, methyl ester
CAS No: 137863-17-3 Catalog No: AG0013YW MDL No:MFCD17215380
Product Description
Catalog Number:
AG0013YW
Chemical Name:
L-Valine, N-(1-oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, methyl ester
CAS Number:
137863-17-3
Molecular Formula:
C25H31N5O3
Molecular Weight:
449.5453
MDL Number:
MFCD17215380
IUPAC Name:
methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
InChI:
InChI=1S/C25H31N5O3/c1-5-6-11-22(31)30(23(17(2)3)25(32)33-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-26-28-29-27-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,26,27,28,29)/t23-/m0/s1
InChI Key:
UJTNRXYTECQKFO-QHCPKHFHSA-N
SMILES:
CCCCC(=O)N([C@H](C(=O)OC)C(C)C)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1
UNII:
7BZQ418Z0J
Properties
Complexity:
623
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
449.243g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
449.555g/mol
Monoisotopic Mass:
449.243g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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