ContaminantDB: N-(4-bromobenzyl)-N-pentanoyl-L-valine

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:24:07 UTC

Update Date

2026-03-27 01:48:50 UTC

Accession Number

CHEM044589

Identification

Common Name

N-(4-bromobenzyl)-N-pentanoyl-L-valine

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)-2-{N-[(4-bromophenyl)methyl]pentanamido}-3-methylbutanoate	Generator

Chemical Formula

C₁₇H₂₄BrNO₃

Average Molecular Mass

370.287 g/mol

Monoisotopic Mass

369.094 g/mol

CAS Registry Number

867022-57-9

IUPAC Name

(2S)-2-{N-[(4-bromophenyl)methyl]pentanamido}-3-methylbutanoic acid

Traditional Name

(2S)-2-{N-[(4-bromophenyl)methyl]pentanamido}-3-methylbutanoic acid

SMILES

[H][C@@](C(C)C)(N(CC1=CC=C(Br)C=C1)C(=O)CCCC)C(O)=O

InChI Identifier

InChI=1S/C17H24BrNO3/c1-4-5-6-15(20)19(16(12(2)3)17(21)22)11-13-7-9-14(18)10-8-13/h7-10,12,16H,4-6,11H2,1-3H3,(H,21,22)/t16-/m0/s1

InChI Key

MQUSOWYDELDFBC-INIZCTEOSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Halobenzene
Bromobenzene
Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Tertiary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.026 g/L	ALOGPS
logP	3.56	ALOGPS
logP	4.43	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-0.71	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.9 m³·mol⁻¹	ChemAxon
Polarizability	35.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-00xr-0319000000-a46e532e4ee8736068a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3944000000-5f07bb95953f59380861	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3900000000-38d9fe538768df17787f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xr-0009000000-0be298a6bb1e2fb5a0c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gir-2169000000-d146ec8d6d147269d97e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0w3c-6790000000-a1439c2dcafba7738782	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

11696368

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-(4-bromobenzyl)-N-pentanoyl-L-valine (CHEM044589)

Structure for CHEM044589: N-(4-bromobenzyl)-N-pentanoyl-L-valine