Np mrd loader

Showing NP-Card for S-(2-Carboxypropyl)-Cysteamine (NP0086891)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-05-11 16:33:54 UTC
Updated at2022-05-11 16:33:54 UTC
NP-MRD IDNP0086891
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-(2-Carboxypropyl)-Cysteamine
DescriptionS-(2-carboxypropyl)-Cysteamine, also known as S-2-CPCT, belongs to the class of organic compounds known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group. Thus, S-(2-carboxypropyl)-cysteamine is considered to be a fatty acid lipid molecule. S-(2-Carboxypropyl)-Cysteamine was first documented in 1981 (PMID: 7236859). S-(2-carboxypropyl)-Cysteamine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086891 (S-(2-Carboxypropyl)-Cysteamine)


  Mrv0541 02231219242D          

 10  9  0  0  0  0            999 V2000
   20.6854  -12.7609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.5431  -12.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8286  -11.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5421  -12.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1143  -12.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3998  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1143  -13.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9710  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8286  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2565  -12.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0086891 (S-(2-Carboxypropyl)-Cysteamine)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.1554    0.7228   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -0.2632   -0.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3037    0.4586    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -0.4891    1.6206 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -0.8220    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -0.8028   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074    0.4920   -0.8048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -0.4012    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -1.5018    1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    0.7220    1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    1.6595   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    0.2685   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    0.8422   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -1.1796   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    1.3667    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.6810   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -1.8192    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -0.1227    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -1.1829   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -1.5226   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.5691   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    1.2594   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659    1.0653    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8 10  1  0
  8  9  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
M  END
Download

3D SDF for NP0086891 (S-(2-Carboxypropyl)-Cysteamine)


  Mrv0541 02231219242D          

 10  9  0  0  0  0            999 V2000
   20.6854  -12.7609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.5431  -12.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8286  -11.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5421  -12.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1143  -12.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3998  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1143  -13.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9710  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8286  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2565  -12.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CSCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2S/c1-5(6(8)9)4-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)

> <INCHI_KEY>
UFRVABODKAYFCB-UHFFFAOYSA-N

> <FORMULA>
C6H13NO2S

> <MOLECULAR_WEIGHT>
163.238

> <EXACT_MASS>
163.066699355

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.561919851488796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-aminoethyl)sulfanyl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-1.9428912375435148

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4842949081413

> <JCHEM_PKA_STRONGEST_BASIC>
9.714903258972168

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
42.452400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(2-carboxypropyl)cysteamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0086891 (S-(2-Carboxypropyl)-Cysteamine)

Download
PDB for NP0086891 (S-(2-Carboxypropyl)-Cysteamine)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      38.613 -23.820   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      43.947 -23.820   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      42.613 -21.511   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      34.612 -23.050   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      41.280 -23.820   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.946 -23.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.280 -25.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.279 -23.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.613 -23.050   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.945 -23.820   0.000  0.00  0.00           C+0
CONECT    1    6    8                                                       
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    6    7    9                                                  
CONECT    6    1    5                                                       
CONECT    7    5                                                            
CONECT    8    1   10                                                       
CONECT    9    2    3    5                                                  
CONECT   10    4    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for NP0086891 (S-(2-Carboxypropyl)-Cysteamine)
Download
SMILES for NP0086891 (S-(2-Carboxypropyl)-Cysteamine)
CC(CSCCN)C(O)=O
Download
INCHI for NP0086891 (S-(2-Carboxypropyl)-Cysteamine)
InChI=1S/C6H13NO2S/c1-5(6(8)9)4-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)
Download
View in JSmol
Synonyms
ValueSource
3-((2-Aminoethyl)thio)-2-methyl-propanoateHMDB
3-((2-Aminoethyl)thio)-2-methyl-propanoic acidHMDB
S-(2-Carboxypropyl)cysteamineHMDB
S-2-CPCTHMDB
Chemical FormulaC6H13NO2S
Average Mass163.2380 Da
Monoisotopic Mass163.06670 Da
IUPAC Name3-[(2-aminoethyl)sulfanyl]-2-methylpropanoic acid
Traditional NameS-(2-carboxypropyl)cysteamine
CAS Registry NumberNot Available
SMILES
CC(CSCCN)C(O)=O
InChI Identifier
InChI=1S/C6H13NO2S/c1-5(6(8)9)4-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)
InChI KeyUFRVABODKAYFCB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAmino acids  
Alternative Parents
Substituents
  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Thioether
    • 

  • Sulfenyl compound
    • 

  • Dialkylthioether
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.9ALOGPS
logP-1.9ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)4.48ChemAxon
pKa (Strongest Basic)9.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.45 m³·mol⁻¹ChemAxon
Polarizability17.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0002169  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022881  
KNApSAcK IDNot Available
Chemspider ID117681  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6522  
PubChem Compound133402  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Truscott RJ, Malegan D, McCairns E, Halpern B, Hammond J, Cotton RG, Mercer JF, Hunt S, Rogers JG, Danks DM: Two new sulphur-containing amino acids in man. Biomed Mass Spectrom. 1981 Mar;8(3):99-104. doi: 10.1002/bms.1200080304. [PubMed:7236859  ]