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137863-20-8 | L-Valine, N-(1-oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, phenylmethyl ester
CAS No: 137863-20-8 Catalog No: AG0013ZY MDL No:MFCD12407184
Product Description
Catalog Number:
AG0013ZY
Chemical Name:
L-Valine, N-(1-oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, phenylmethyl ester
CAS Number:
137863-20-8
Molecular Formula:
C31H35N5O3
Molecular Weight:
525.6413
MDL Number:
MFCD12407184
IUPAC Name:
benzyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
InChI:
InChI=1S/C31H35N5O3/c1-4-5-15-28(37)36(29(22(2)3)31(38)39-21-24-11-7-6-8-12-24)20-23-16-18-25(19-17-23)26-13-9-10-14-27(26)30-32-34-35-33-30/h6-14,16-19,22,29H,4-5,15,20-21H2,1-3H3,(H,32,33,34,35)/t29-/m0/s1
InChI Key:
VXKKFWDUSKMRNO-LJAQVGFWSA-N
SMILES:
CCCCC(=O)N([C@H](C(=O)OCc1ccccc1)C(C)C)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1
EC Number:
604-047-3
UNII:
2P0MPU907C
Properties
Complexity:
751
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
525.274g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
525.653g/mol
Monoisotopic Mass:
525.274g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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