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124687-35-0 | Benzenepropanoic acid, β-[(1S)-1-amino-2-fluoroethyl]-, hydrochloride (1:1), (βS)-rel-
CAS No: 124687-35-0 Catalog No: AG000MMB MDL No:
Product Description
Catalog Number:
AG000MMB
Chemical Name:
Benzenepropanoic acid, β-[(1S)-1-amino-2-fluoroethyl]-, hydrochloride (1:1), (βS)-rel-
CAS Number:
124687-35-0
Molecular Formula:
C11H15ClFNO2
Molecular Weight:
247.6937
IUPAC Name:
(3R,4R)-4-amino-5-fluoro-3-phenylpentanoic acid;hydrochloride
InChI:
InChI=1S/C11H14FNO2.ClH/c12-7-10(13)9(6-11(14)15)8-4-2-1-3-5-8;/h1-5,9-10H,6-7,13H2,(H,14,15);1H/t9-,10+;/m1./s1
InChI Key:
DTLBWSIPKVJGNJ-UXQCFNEQSA-N
SMILES:
FC[C@@H]([C@@H](c1ccccc1)CC(=O)O)N.Cl
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
247.078g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
247.694g/mol
Monoisotopic Mass:
247.078g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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