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871948-95-7 | 1,2-Butanediol,3-[bis(phenylmethyl)amino]-4-phenyl-, 1-acetate, (2R,3S)-
CAS No: 871948-95-7 Catalog No: AG004NKN MDL No:
Product Description
Catalog Number:
AG004NKN
Chemical Name:
1,2-Butanediol,3-[bis(phenylmethyl)amino]-4-phenyl-, 1-acetate, (2R,3S)-
CAS Number:
871948-95-7
Molecular Formula:
C26H29NO3
Molecular Weight:
403.5134
IUPAC Name:
[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
InChI:
InChI=1S/C26H29NO3/c1-21(28)30-20-26(29)25(17-22-11-5-2-6-12-22)27(18-23-13-7-3-8-14-23)19-24-15-9-4-10-16-24/h2-16,25-26,29H,17-20H2,1H3/t25-,26-/m0/s1
InChI Key:
CMZNZNSAXHGUBS-UIOOFZCWSA-N
SMILES:
CC(=O)OC[C@@H]([C@@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)O
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
403.215g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
403.522g/mol
Monoisotopic Mass:
403.215g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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