ContaminantDB: Dextromoramide tartrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:49:48 UTC

Update Date

2016-11-09 01:16:08 UTC

Accession Number

CHEM020135

Identification

Common Name

Dextromoramide tartrate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Palfium	Kegg
(2R,3R)-2,3-Dihydroxybutanedioate; (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one	Generator
(2R,3R)-2,3-Dihydroxybutanedioate;(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one	Generator
D-Moramide	MeSH
Dextromoramide tartrate	MeSH
D Moramide	MeSH
Dextromoramide	MeSH
Tartrate, dextromoramide	MeSH
Faulding brand OF dextromoramide tartrate	MeSH
Pyrrolamidol	MeSH
ASTA medica brand OF dextromoramide tartrate	MeSH
Antigen brand OF dextromoramide tartrate	MeSH
Roche brand OF dextromoramide tartrate	MeSH
Dextromoramide tartric acid	Generator

Chemical Formula

C₂₉H₃₈N₂O₈

Average Molecular Mass

542.629 g/mol

Monoisotopic Mass

542.263 g/mol

CAS Registry Number

2922-44-3

IUPAC Name

(2R,3R)-2,3-dihydroxybutanedioic acid; (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one

Traditional Name

L(+)-tartaric acid; dextromoramide

SMILES

[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.[H][C@@](C)(CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H32N2O2.C4H6O6/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27;5-1(3(7)8)2(6)4(9)10/h2-7,10-13,21H,8-9,14-20H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-;1-,2-/m11/s1

InChI Key

ACRMUSVWIFZVSM-JTHHODAVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylacetamide
Phenylpropane
N-acylpyrrolidine
Beta-hydroxy acid
Aralkylamine
Short-chain hydroxy acid
Sugar acid
Alpha-hydroxy acid
Morpholine
Monosaccharide
Dicarboxylic acid or derivatives
Fatty acid
Hydroxy acid
Oxazinane
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
1,2-diol
Tertiary aliphatic amine
Carboxamide group
Secondary alcohol
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Amine
Organopnictogen compound
Organic oxide
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	0.018 g/L	ALOGPS
logP	4.17	ALOGPS
logP	3.75	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	7.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.78 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.37 m³·mol⁻¹	ChemAxon
Polarizability	44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000090000-f228956282452ad8ecc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000090000-f228956282452ad8ecc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000090000-f228956282452ad8ecc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000090000-f3b36bd6a93fdb732787	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000090000-f3b36bd6a93fdb732787	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0000090000-f3b36bd6a93fdb732787	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

92942

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

Dextromoramide tartrate (CHEM020135)

Structure for CHEM020135: Dextromoramide tartrate