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159949-02-7 | Carbamic acid, [(1S)-2-methyl-1-[[[(1R,2S)-3,3,3-trifluoro-2-hydroxy-1-(2-phenylethyl)propyl]amino]carbonyl]propyl]-, phenylmethyl ester (9CI)
CAS No: 159949-02-7 Catalog No: AG001RJO MDL No:
Product Description
Catalog Number:
AG001RJO
Chemical Name:
Carbamic acid, [(1S)-2-methyl-1-[[[(1R,2S)-3,3,3-trifluoro-2-hydroxy-1-(2-phenylethyl)propyl]amino]carbonyl]propyl]-, phenylmethyl ester (9CI)
CAS Number:
159949-02-7
Molecular Formula:
C24H29F3N2O4
Molecular Weight:
466.4933
IUPAC Name:
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S)-1,1,1-trifluoro-2-hydroxy-5-phenylpentan-3-yl]amino]butan-2-yl]carbamate
InChI:
InChI=1S/C24H29F3N2O4/c1-16(2)20(29-23(32)33-15-18-11-7-4-8-12-18)22(31)28-19(21(30)24(25,26)27)14-13-17-9-5-3-6-10-17/h3-12,16,19-21,30H,13-15H2,1-2H3,(H,28,31)(H,29,32)/t19-,20-,21+/m0/s1
InChI Key:
PKJBFPYDNKWNHR-PCCBWWKXSA-N
SMILES:
O=C(N[C@H](C(=O)N[C@@H]([C@@H](C(F)(F)F)O)CCc1ccccc1)C(C)C)OCc1ccccc1
Properties
Complexity:
603
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
466.208g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
466.501g/mol
Monoisotopic Mass:
466.208g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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