TMAS (CHEM045058)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:48:00 UTC
Update Date2016-11-09 01:23:16 UTC
Accession NumberCHEM045058
Identification
Common NameTMAS
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxypropanoateGenerator
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxypropanoateGenerator
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxypropanoic acidGenerator
Chemical FormulaC15H28N4O7S
Average Molecular Mass408.470 g/mol
Monoisotopic Mass408.168 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxypropanoic acid
Traditional Name(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxypropanoic acid
SMILES[H][C@](C)(O)[C@]([H])(N)C(O)=N[C@@]([H])(CCSC)C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(CO)C(O)=O
InChI IdentifierInChI=1S/C15H28N4O7S/c1-7(12(22)19-10(6-20)15(25)26)17-13(23)9(4-5-27-3)18-14(24)11(16)8(2)21/h7-11,20-21H,4-6,16H2,1-3H3,(H,17,23)(H,18,24)(H,19,22)(H,25,26)/t7-,8+,9-,10-,11-/m0/s1
InChI KeyQFARAGCOUFHVRK-SSRBZLIGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Serine or derivatives
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Hydroxy acid
  • Amino acid
  • Secondary alcohol
  • Amino acid or derivatives
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP-2.4ALOGPS
logP-3.4ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)2.85ChemAxon
pKa (Strongest Basic)9.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area201.55 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity98.55 m³·mol⁻¹ChemAxon
Polarizability40.89 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05bf-2539100000-48740380fbae4b73bdb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pdi-6973000000-c12b2d19d838d7766a46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-8920000000-1e1e8bd37f92e4fda30fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-6109200000-4dbdbf5e750ee0822010Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9105000000-7b0cccf1054a2e2653d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-90386bd935dcf867159dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available