H-D-Phe(2-F)-OMe.Boc-D-Phe(2-F)-OH.HCl
PubChem CID
162094109
Structure
Molecular Formula
Molecular Weight
517.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Component Compounds
Dates
- Create:2021-12-03
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since mixture or salt
SVG Image
IUPAC Condensed
H-D-Phe(2-F)-OMe.Boc-D-Phe(2-F)-OH.HCl
IUPAC
2-fluoro-D-phenylalanine methyl ester compound with N-tert-butoxycarbonyl-2-fluoro-D-phenylalanine hydrochloride
(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C14H18FNO4.C10H12FNO2.ClH/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15;1-14-10(13)9(12)6-7-4-2-3-5-8(7)11;/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);2-5,9H,6,12H2,1H3;1H/t11-;9-;/m11./s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
PLVUSBFRRMPHNW-WGOFRDIYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1F)C(=O)O.COC(=O)[C@@H](CC1=CC=CC=C1F)N.Cl
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C24H31ClF2N2O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
517.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
516.1838707 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
516.1838707 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
128Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
552
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
CONTENTS