EMCA (CHEM045070)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:48:39 UTC
Update Date2026-03-27 00:33:41 UTC
Accession NumberCHEM045070
Identification
Common NameEMCA
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4S)-4-Amino-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}butanoateGenerator
(4S)-4-Amino-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-sulphanylethyl]-C-hydroxycarbonimidoyl}-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}butanoateGenerator
(4S)-4-Amino-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-sulphanylethyl]-C-hydroxycarbonimidoyl}-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}butanoic acidGenerator
Chemical FormulaC16H28N4O7S2
Average Molecular Mass452.540 g/mol
Monoisotopic Mass452.140 g/mol
CAS Registry NumberNot Available
IUPAC Name(4S)-4-amino-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional Name(4S)-4-amino-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}butanoic acid
SMILES[H][C@](N)(CCC(O)=O)C(O)=N[C@@]([H])(CCSC)C(O)=N[C@@]([H])(CS)C(O)=N[C@@]([H])(C)C(O)=O
InChI IdentifierInChI=1S/C16H28N4O7S2/c1-8(16(26)27)18-15(25)11(7-28)20-14(24)10(5-6-29-2)19-13(23)9(17)3-4-12(21)22/h8-11,28H,3-7,17H2,1-2H3,(H,18,25)(H,19,23)(H,20,24)(H,21,22)(H,26,27)/t8-,9-,10-,11-/m0/s1
InChI KeyKOSBTFBVFRORNT-NAKRPEOUSA-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
  • Gamma amino acid or derivatives
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Amino acid
  • Amino acid or derivatives
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • 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
  • 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 Solubility0.051 g/LALOGPS
logP-1.3ALOGPS
logP-2ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.96ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area198.39 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity109.56 m³·mol⁻¹ChemAxon
Polarizability46.24 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, Positivesplash10-000i-4313900000-3ebb1db45f129bffed28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7c-9622000000-a8d8b2239e7ba0f1b339Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9500000000-ccf37728114e02c77d37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f7k-7013900000-07b0b622b83f97a38069Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9102200000-5b99b20cb5b5059b6b8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-1f50672e8a4776648b52Spectrum
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