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1162665-53-3 | L-Valine, N-(2-cyanoacetyl)-N-(3,3-dimethylbutyl)-3-methyl-, methyl ester
CAS No: 1162665-53-3 Catalog No: AG000C2J MDL No:
Product Description
Catalog Number:
AG000C2J
Chemical Name:
L-Valine, N-(2-cyanoacetyl)-N-(3,3-dimethylbutyl)-3-methyl-, methyl ester
CAS Number:
1162665-53-3
Molecular Formula:
C16H28N2O3
Molecular Weight:
296.4051
IUPAC Name:
methyl (2S)-2-[(2-cyanoacetyl)-(3,3-dimethylbutyl)amino]-3,3-dimethylbutanoate
InChI:
InChI=1S/C16H28N2O3/c1-15(2,3)9-11-18(12(19)8-10-17)13(14(20)21-7)16(4,5)6/h13H,8-9,11H2,1-7H3/t13-/m1/s1
InChI Key:
YKOIQYBHCDJUND-CYBMUJFWSA-N
SMILES:
N#CCC(=O)N([C@@H](C(C)(C)C)C(=O)OC)CCC(C)(C)C
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
296.21g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
296.411g/mol
Monoisotopic Mass:
296.21g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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