2-amino-3-(4-fluorophenyl)-3-hydroxy-propanoic acid(CAS No. 55610-86-1)

Details:

【Name】
2-amino-3-(4-fluorophenyl)-3-hydroxy-propanoic acid
【Iupac name】
2-amino-3-(4-fluorophenyl)-3-hydroxypropanoic acid
【CAS Registry number】
55610-86-1
【Synonyms】
4-fluoro-|A-hydroxyphenylalanine
55610-86-1
NSC95387
AC1Q4NNH
AC1L66PY
NCIOpen2_001400
NCIOpen2_001558
4-fluoro-beta-hydroxyphenylalanine
NSC95388
AR-1G2370
NSC-95387
NSC-95388
2-amino-3-(4-fluorophenyl)-3-hydroxypropanoic acid
【Molecular Formula】
C9H10FNO3 (Products with the same molecular formula)
【Molecular Weight】
199.179003
【Inchi】
InChI=1S/C9H10FNO3/c10-6-3-1-5(2-4-6)8(12)7(11)9(13)14/h1-4,7-8,12H,11H2,(H,13,14)
【InChIKey】
YSNNRQFRXBIYIZ-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1C(C(C(=O)O)N)O)F
Chemical and Physical Properties
【Computed Properties】
Molecular Weight:199.179003 [g/mol]
Molecular Formula:C9H10FNO3
XLogP3-AA:-2.4
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:3
Exact Mass:199.064471
MonoIsotopic Mass:199.064471
Topological Polar Surface Area:83.6
Heavy Atom Count:14
Formal Charge:0
Complexity:204
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:16