ContaminantDB: N-(N6-trifluoroacetyl-L-lysyl)-L-proline

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:33:57 UTC

Update Date

2016-11-09 01:23:13 UTC

Accession Number

CHEM044779

Identification

Common Name

N-(N6-trifluoroacetyl-L-lysyl)-L-proline

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-1-[(2S)-2-Amino-6-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexanoyl]pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₁₃H₂₀F₃N₃O₄

Average Molecular Mass

339.315 g/mol

Monoisotopic Mass

339.141 g/mol

CAS Registry Number

103300-89-6

IUPAC Name

(2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexanoyl]pyrrolidine-2-carboxylic acid

SMILES

[H][C@](N)(CCCCN=C(O)C(F)(F)F)C(=O)N1CCC[C@@]1([H])C(O)=O

InChI Identifier

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)/t8-,9-/m0/s1

InChI Key

MUYCUFZXUZRHSL-IUCAKERBSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Proline or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alkyl halide
Alkyl fluoride
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-4.1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-12	ChemAxon
pKa (Strongest Basic)	10.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	73.77 m³·mol⁻¹	ChemAxon
Polarizability	30.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-2359000000-978aeedc05931b78022d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0035-5972000000-14eaf9682da086c1c8e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9300000000-75783026c27b423ea9c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-0279000000-c6c842f0090f43ba5aee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-044i-7694000000-5a2b318b60e215d63c28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-4910000000-ba35c2bf50eb7dcc8495	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

14013573

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N-(N6-trifluoroacetyl-L-lysyl)-L-proline (CHEM044779)

Structure for CHEM044779: N-(N6-trifluoroacetyl-L-lysyl)-L-proline