Np mrd loader

Showing NP-Card for 2-Oxo-4-thiazolidine carboxylic acid (NP0331789)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2023-09-05 20:02:40 UTC
Updated at2024-04-19 09:51:37 UTC
NP-MRD IDNP0331789
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Oxo-4-thiazolidine carboxylic acid
DescriptionOxothiazolidinecarboxylic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Oxothiazolidinecarboxylic acid is a weakly acidic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331789 (2-Oxo-4-thiazolidine carboxylic acid)


  Mrv1652310201623402D          

  9  9  0  0  1  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0331789 (2-Oxo-4-thiazolidine carboxylic acid)

Download
3D SDF for NP0331789 (2-Oxo-4-thiazolidine carboxylic acid)

  Mrv1652310201623402D          

  9  9  0  0  1  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@@H]1CSC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
BMLMGCPTLHPWPY-REOHCLBHSA-N

> <FORMULA>
C4H5NO3S

> <MOLECULAR_WEIGHT>
147.15

> <EXACT_MASS>
146.999014199

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.451974602399229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.17396239100000008

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.574215773399377

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.192525714763458

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
31.346

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0331789 (2-Oxo-4-thiazolidine carboxylic acid)
Download
PDB for NP0331789 (2-Oxo-4-thiazolidine carboxylic acid)
HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1                                                       
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

Download
3D PDB for NP0331789 (2-Oxo-4-thiazolidine carboxylic acid)
Download
SMILES for NP0331789 (2-Oxo-4-thiazolidine carboxylic acid)
OC(=O)[C@@H]1CSC(=O)N1
Download
INCHI for NP0331789 (2-Oxo-4-thiazolidine carboxylic acid)
InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1
Download
View in JSmol
Synonyms
ValueSource
OxothiazolidinecarboxylateGenerator
2-Oxothiazolidine-4-carboxylic acid, (R)-isomerMeSH
2-Oxothiazolidine-4-carboxylateMeSH
Oxothiazolidinecarboxylic acidMeSH
2-Oxothiazolidine-4-carboxylic acid, (S)-isomerMeSH
L-2-Oxothiazolidine-4-carboxylateMeSH
2-oxo-4-Thiazolidine carboxylic acidMeSH
2-Oxothiazolidine-4-carboxylic acidMeSH
L-2-OTZD-4-cxaMeSH
(4R)-2-Hydroxy-4,5-dihydro-1,3-thiazole-4-carboxylateGenerator
Chemical FormulaC4H5NO3S
Average Mass147.1500 Da
Monoisotopic Mass146.99901 Da
IUPAC Name(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid
Traditional Name(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)[C@@H]1CSC(=O)N1
InChI Identifier
InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1
InChI KeyBMLMGCPTLHPWPY-REOHCLBHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-09-05View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-09-05View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids and derivatives  
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
    • 

  • Meta-thiazoline
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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-0.77ALOGPS
logP-0.17ChemAxon
logS-0.52ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.35 m³·mol⁻¹ChemAxon
Polarizability12.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB12224  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72390  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available