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119626-06-1 | Benzenebutanoic acid, β-amino-α-hydroxy-, 1,1-dimethylethyl ester, [R-(R*,S*)]- (9CI)
CAS No: 119626-06-1 Catalog No: AG000PDM MDL No:MFCD00798305
Product Description
Catalog Number:
AG000PDM
Chemical Name:
Benzenebutanoic acid, β-amino-α-hydroxy-, 1,1-dimethylethyl ester, [R-(R*,S*)]- (9CI)
CAS Number:
119626-06-1
Molecular Formula:
C14H21NO3
Molecular Weight:
251.3214
MDL Number:
MFCD00798305
IUPAC Name:
tert-butyl (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoate
InChI:
InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)12(16)11(15)9-10-7-5-4-6-8-10/h4-8,11-12,16H,9,15H2,1-3H3/t11-,12+/m0/s1
InChI Key:
ITPFEPDHSLWUED-NWDGAFQWSA-N
SMILES:
N[C@H]([C@H](C(=O)OC(C)(C)C)O)Cc1ccccc1
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
251.152g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
251.326g/mol
Monoisotopic Mass:
251.152g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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