ContaminantDB: methyl N-(phenoxycarbonyl)-L-valinate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:40:04 UTC

Update Date

2016-11-09 01:23:14 UTC

Accession Number

CHEM044896

Identification

Common Name

methyl N-(phenoxycarbonyl)-L-valinate

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
N-[(2S)-1-Methoxy-3-methyl-1-oxobutan-2-yl]-1-phenoxymethanimidate	Generator

Chemical Formula

C₁₃H₁₇NO₄

Average Molecular Mass

251.282 g/mol

Monoisotopic Mass

251.116 g/mol

CAS Registry Number

153441-77-1

IUPAC Name

N-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-phenoxymethanimidic acid

Traditional Name

N-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-phenoxymethanimidic acid

SMILES

[H][C@](N=C(O)OC1=CC=CC=C1)(C(C)C)C(=O)OC

InChI Identifier

InChI=1S/C13H17NO4/c1-9(2)11(12(15)17-3)14-13(16)18-10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t11-/m0/s1

InChI Key

HVZNBHBPOHUKAF-NSHDSACASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Valine or derivatives
Phenoxy compound
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Carbamic acid ester
Methyl ester
Carboxylic acid ester
Carbonic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	0.17 g/L	ALOGPS
logP	2.42	ALOGPS
logP	3.37	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	65.63 m³·mol⁻¹	ChemAxon
Polarizability	25.5 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	splash10-0f6t-9580000000-bd206228ac0824ca8902	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9310000000-6b5fc0ee1267cc561074	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-9100000000-d789b155123c483605d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pbc-3950000000-35b93502b016fd0db65a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-8930000000-e8aaf44e1707383fb081	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-a6f0111aaf3674df3972	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

60952

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

methyl N-(phenoxycarbonyl)-L-valinate (CHEM044896)

Structure for CHEM044896: methyl N-(phenoxycarbonyl)-L-valinate