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871949-01-8 | Hexanoic acid,(2S,3S)-3-[bis(phenylmethyl)amino]-2-hydroxy-5-methylhexyl ester
CAS No: 871949-01-8 Catalog No: AG004NKK MDL No:
Product Description
Catalog Number:
AG004NKK
Chemical Name:
Hexanoic acid,(2S,3S)-3-[bis(phenylmethyl)amino]-2-hydroxy-5-methylhexyl ester
CAS Number:
871949-01-8
Molecular Formula:
C27H39NO3
Molecular Weight:
425.6035
IUPAC Name:
[(2S,3S)-3-(dibenzylamino)-2-hydroxy-5-methylhexyl] hexanoate
InChI:
InChI=1S/C27H39NO3/c1-4-5-8-17-27(30)31-21-26(29)25(18-22(2)3)28(19-23-13-9-6-10-14-23)20-24-15-11-7-12-16-24/h6-7,9-16,22,25-26,29H,4-5,8,17-21H2,1-3H3/t25-,26+/m0/s1
InChI Key:
QZVFMGPBMKBFFB-IZZNHLLZSA-N
SMILES:
CCCCCC(=O)OC[C@H]([C@@H](N(Cc1ccccc1)Cc1ccccc1)CC(C)C)O
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
425.293g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
425.613g/mol
Monoisotopic Mass:
425.293g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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