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83550-29-2 | L-Valine, N-[1-oxo-3-[(1-oxohexadecyl)oxy]octadecyl]-
CAS No: 83550-29-2 Catalog No: AG004V0G MDL No:
Product Description
Catalog Number:
AG004V0G
Chemical Name:
L-Valine, N-[1-oxo-3-[(1-oxohexadecyl)oxy]octadecyl]-
CAS Number:
83550-29-2
Molecular Formula:
C39H75NO5
Molecular Weight:
638.0165
IUPAC Name:
(2S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-methylbutanoic acid
InChI:
InChI=1S/C39H75NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33-36(41)40-38(34(3)4)39(43)44)45-37(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34-35,38H,5-33H2,1-4H3,(H,40,41)(H,43,44)/t35?,38-/m0/s1
InChI Key:
CNEBDXSTDGRJEC-SHXCFHCCSA-N
SMILES:
CCCCCCCCCCCCCCCC(CC(=O)N[C@H](C(=O)O)C(C)C)OC(=O)CCCCCCCCCCCCCCC
Properties
Complexity:
695
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
637.565g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
638.031g/mol
Monoisotopic Mass:
637.565g/mol
Rotatable Bond Count:
35
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
15.5
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