DCHA (CHEM045061)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:48:11 UTC
Update Date2016-11-09 01:23:16 UTC
Accession NumberCHEM045061
Identification
Common NameDCHA
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3S)-3-Amino-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}propanoateGenerator
(3S)-3-Amino-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}-2-sulphanylethyl]-C-hydroxycarbonimidoyl}propanoateGenerator
(3S)-3-Amino-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}-2-sulphanylethyl]-C-hydroxycarbonimidoyl}propanoic acidGenerator
Chemical FormulaC16H24N6O7S
Average Molecular Mass444.460 g/mol
Monoisotopic Mass444.143 g/mol
CAS Registry NumberNot Available
IUPAC Name(3S)-3-amino-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}propanoic acid
Traditional Name(3S)-3-amino-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-(3H-imidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}propanoic acid
SMILES[H][C@](N)(CC(O)=O)C(O)=N[C@@]([H])(CS)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(C)C(O)=O
InChI IdentifierInChI=1S/C16H24N6O7S/c1-7(16(28)29)20-14(26)10(2-8-4-18-6-19-8)21-15(27)11(5-30)22-13(25)9(17)3-12(23)24/h4,6-7,9-11,30H,2-3,5,17H2,1H3,(H,18,19)(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29)/t7-,9-,10-,11-/m0/s1
InChI KeyGMTNXHOOVGWHPW-ASXGKARISA-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
  • Alanine or derivatives
  • Beta amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Amino acid
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Alkylthiol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.1 g/LALOGPS
logP-1.7ALOGPS
logP-4.3ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.65ChemAxon
pKa (Strongest Basic)9.55ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area227.07 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity105.28 m³·mol⁻¹ChemAxon
Polarizability42.88 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-004r-8125900000-89a1b6abf921591ba675Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002u-9321000000-fecc344d7bae87ea641eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-9110000000-f5be0cee00cecb80dedeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002f-2118900000-1eebe6c48fb577552d48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-005i-5239300000-39055f810cbe98fab929Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0019-9530000000-d5ddab52b731f2fe7bcaSpectrum
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