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871949-03-0 | 2-Pentenoic acid,(2S,3S)-3-[bis(phenylmethyl)amino]-2-hydroxy-4-phenylbutyl ester, (2E)-
CAS No: 871949-03-0 Catalog No: AG004NKI MDL No:
Product Description
Catalog Number:
AG004NKI
Chemical Name:
2-Pentenoic acid,(2S,3S)-3-[bis(phenylmethyl)amino]-2-hydroxy-4-phenylbutyl ester, (2E)-
CAS Number:
871949-03-0
Molecular Formula:
C29H33NO3
Molecular Weight:
443.5772
IUPAC Name:
[(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate
InChI:
InChI=1S/C29H33NO3/c1-2-3-19-29(32)33-23-28(31)27(20-24-13-7-4-8-14-24)30(21-25-15-9-5-10-16-25)22-26-17-11-6-12-18-26/h3-19,27-28,31H,2,20-23H2,1H3/t27-,28+/m0/s1
InChI Key:
NYEZVINCEJVQNO-WUFINQPMSA-N
SMILES:
CCC=CC(=O)OC[C@H]([C@@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)O
Properties
Complexity:
539
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
443.246g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
443.587g/mol
Monoisotopic Mass:
443.246g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.8
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