N6-Trifluoracetyl-L-Lysyl-L-Proline

Synopsis, Chemistry

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Also known as: H-lys(tfa)-pro-oh, N?-trifluoroacetyl-lys-pro, Schembl12886523, N epsilon -trifluoroacetyl-lys-pro, Db-015550, Ft-0649950

Molecular Formula

C₁₃H₂₀F₃N₃O₄

Molecular Weight

339.31 g/mol

InChI Key

MUYCUFZXUZRHSL-UHFFFAOYSA-N

1 2D Structure

N6-Trifluoracetyl-L-Lysyl-L-Proline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)

2.1.3 InChI Key

MUYCUFZXUZRHSL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(N(C1)C(=O)C(CCCCNC(=O)C(F)(F)F)N)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. H-lys(tfa)-pro-oh

2. N?-trifluoroacetyl-lys-pro

3. Schembl12886523

4. N Epsilon -trifluoroacetyl-lys-pro

5. Db-015550

6. Ft-0649950

7. A800712

8. J-000926

2.3 Create Date

2005-09-14

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₀F₃N₃O₄
Molecular Weight	339.31 g/mol
XLogP3	-1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	339.14059061 g/mol
Monoisotopic Mass	339.14059061 g/mol
Topological Polar Surface Area	113 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	456
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