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Showing NP-Card for (2r)-2-amino-3-[(s)-ethanesulfinyl]propanoic acid (NP0322530)

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Record Information
Version2.0
Created at2022-09-12 01:21:00 UTC
Updated at2022-09-12 01:21:00 UTC
NP-MRD IDNP0322530
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-2-amino-3-[(s)-ethanesulfinyl]propanoic acid
DescriptionZINC5955801 belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. (2r)-2-amino-3-[(s)-ethanesulfinyl]propanoic acid is found in Tulbaghia violacea. Based on a literature review very few articles have been published on ZINC5955801.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0322530 ((2r)-2-amino-3-[(s)-ethanesulfinyl]propanoic acid)


  Mrv1652309122203212D          

 10  9  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
Download

3D MOL for NP0322530 ((2r)-2-amino-3-[(s)-ethanesulfinyl]propanoic acid)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.5180    0.1372    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -0.5279   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    0.4201    0.1998 S   0  0  0  0  0  3  0  0  0  0  0  0
   -1.1833    1.9420   -0.5016 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3551   -0.3172   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    0.3589   -0.8176 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6017   -0.2927   -1.7407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.3666    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.8888    1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035   -0.1889    0.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    1.1163    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123    0.2296    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   -0.5016    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -1.5186    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.5831   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -1.3633   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.2419   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    1.4187   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -0.9976   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -0.7539   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    0.4086    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  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  0
  2 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  6
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  CHG  2   3   1   4  -1
M  END
Download

3D SDF for NP0322530 ((2r)-2-amino-3-[(s)-ethanesulfinyl]propanoic acid)


  Mrv1652309122203212D          

 10  9  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_ID>
NP0322530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[S@+]([O-])C[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1

> <INCHI_KEY>
CSZTZFUEOCFFJH-MFXDVPHUSA-N

> <FORMULA>
C5H11NO3S

> <MOLECULAR_WEIGHT>
165.21

> <EXACT_MASS>
165.045964392

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.028843175427177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(S)-ethanesulfinyl]propanoic acid

> <JCHEM_LOGP>
-4.115235947526375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7772457555791639

> <JCHEM_PKA_STRONGEST_BASIC>
8.44832762760748

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
39.3085

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(S)-ethanesulfinyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0322530 ((2r)-2-amino-3-[(s)-ethanesulfinyl]propanoic acid)

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PDB for NP0322530 ((2r)-2-amino-3-[(s)-ethanesulfinyl]propanoic acid)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+1
HETATM    4  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O-1
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0322530 ((2r)-2-amino-3-[(s)-ethanesulfinyl]propanoic acid)
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SMILES for NP0322530 ((2r)-2-amino-3-[(s)-ethanesulfinyl]propanoic acid)
CC[S@+]([O-])C[C@H](N)C(O)=O
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INCHI for NP0322530 ((2r)-2-amino-3-[(s)-ethanesulfinyl]propanoic acid)
InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H11NO3S
Average Mass165.2100 Da
Monoisotopic Mass165.04596 Da
IUPAC Name(2R)-2-amino-3-[(S)-ethanesulfinyl]propanoic acid
Traditional Name(2R)-2-amino-3-[(S)-ethanesulfinyl]propanoic acid
CAS Registry NumberNot Available
SMILES
CC[S@+]([O-])C[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1
InChI KeyCSZTZFUEOCFFJH-MFXDVPHUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tulbaghia violaceaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentL-alpha-amino acids  
Alternative Parents
Substituents
  • L-alpha-amino acid
    • 

  • Sulfoxide
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Sulfinyl compound
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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-4.1ChemAxon
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.31 m³·mol⁻¹ChemAxon
Polarizability16.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58807891  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92285715  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]