ContaminantDB: Ethyl (2S)-2-({[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}amino)-4-morpholin-4-ylbutanoate oxalate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:52:17 UTC

Update Date

2016-11-09 01:23:17 UTC

Accession Number

CHEM045150

Identification

Common Name

Ethyl (2S)-2-({[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}amino)-4-morpholin-4-ylbutanoate oxalate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄N₄O₈S

Average Molecular Mass

502.580 g/mol

Monoisotopic Mass

502.210 g/mol

CAS Registry Number

1247119-36-3

IUPAC Name

ethyl 2-(N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-(C-hydroxycarbonimidoyl)amino)-4-(morpholin-4-yl)butanoate; oxalic acid

Traditional Name

ethyl 2-{N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-(C-hydroxycarbonimidoyl)amino}-4-(morpholin-4-yl)butanoate; oxalic acid

SMILES

OC(=O)C(O)=O.CCOC(=O)C(CCN1CCOCC1)N=C(O)N(C)CC1=CSC(=N1)C(C)C

InChI Identifier

InChI=1S/C19H32N4O4S.C2H2O4/c1-5-27-18(24)16(6-7-23-8-10-26-11-9-23)21-19(25)22(4)12-15-13-28-17(20-15)14(2)3;3-1(4)2(5)6/h13-14,16H,5-12H2,1-4H3,(H,21,25);(H,3,4)(H,5,6)

InChI Key

QZLDJULECASEHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-carbamoyl-alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid ester
N-carbamoyl-alpha-amino acid
2,4-disubstituted 1,3-thiazole
Fatty acid ester
Dicarboxylic acid or derivatives
Morpholine
Fatty acyl
Oxazinane
Azole
Heteroaromatic compound
Thiazole
Carboxylic acid ester
Urea
Tertiary aliphatic amine
Tertiary amine
Carbonic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Amine
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

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	0.081 g/L	ALOGPS
logP	2.28	ALOGPS
logP	0.89	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.6	ChemAxon
pKa (Strongest Basic)	6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.49 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	109 m³·mol⁻¹	ChemAxon
Polarizability	45.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

122479912

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

Ethyl (2S)-2-({[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}amino)-4-morpholin-4-ylbutanoate oxalate (CHEM045150)

Structure for CHEM045150: Ethyl (2S)-2-({[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}amino)-4-morpholin-4-ylbutanoate oxalate