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Showing NP-Card for 2-(4'-methylthio)butylmalate (NP0339797)

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Record Information
Version2.0
Created at2024-09-11 23:36:23 UTC
Updated at2024-09-11 23:36:23 UTC
NP-MRD IDNP0339797
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(4'-methylthio)butylmalate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339797 (2-(4'-methylthio)butylmalate)


  Mrv2104 05272302082D          

 15 14  0  0  0  0            999 V2000
   -3.0493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  12  -1  15  -1
M  END
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3D MOL for NP0339797 (2-(4'-methylthio)butylmalate)

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3D SDF for NP0339797 (2-(4'-methylthio)butylmalate)

  Mrv2104 05272302082D          

 15 14  0  0  0  0            999 V2000
   -3.0493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  12  -1  15  -1
M  END
> <DATABASE_ID>
NP0339797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCC(O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C9H16O5S/c1-15-5-3-2-4-9(14,8(12)13)6-7(10)11/h14H,2-6H2,1H3,(H,10,11)(H,12,13)/p-2

> <INCHI_KEY>
MHYITDUVXNMMNZ-UHFFFAOYNA-L

> <FORMULA>
C9H14O5S

> <MOLECULAR_WEIGHT>
234.27

> <EXACT_MASS>
234.057291885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.080773552530317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-[4-(methylsulfanyl)butyl]butanedioate

> <JCHEM_LOGP>
0.9324841723333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.689842200276383

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7912285176250164

> <JCHEM_PKA_STRONGEST_BASIC>
-4.065856081181881

> <JCHEM_POLAR_SURFACE_AREA>
100.49000000000001

> <JCHEM_REFRACTIVITY>
77.59700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-[4-(methylsulfanyl)butyl]butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339797 (2-(4'-methylthio)butylmalate)
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PDB for NP0339797 (2-(4'-methylthio)butylmalate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.692  -1.334   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -4.358  -2.104   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      -3.025  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.691  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.311  -0.564   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.977  -2.874   0.000  0.00  0.00           O-1
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   13                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0339797 (2-(4'-methylthio)butylmalate)
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SMILES for NP0339797 (2-(4'-methylthio)butylmalate)
CSCCCCC(O)(CC([O-])=O)C([O-])=O
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INCHI for NP0339797 (2-(4'-methylthio)butylmalate)
InChI=1/C9H16O5S/c1-15-5-3-2-4-9(14,8(12)13)6-7(10)11/h14H,2-6H2,1H3,(H,10,11)(H,12,13)/p-2
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SynonymsNot Available
Chemical FormulaC9H14O5S
Average Mass234.2700 Da
Monoisotopic Mass234.05729 Da
IUPAC Name2-hydroxy-2-[4-(methylsulfanyl)butyl]butanedioate
Traditional Name2-hydroxy-2-[4-(methylsulfanyl)butyl]butanedioate
CAS Registry NumberNot Available
SMILES
CSCCCCC(O)(CC([O-])=O)C([O-])=O
InChI Identifier
InChI=1/C9H16O5S/c1-15-5-3-2-4-9(14,8(12)13)6-7(10)11/h14H,2-6H2,1H3,(H,10,11)(H,12,13)/p-2
InChI KeyMHYITDUVXNMMNZ-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.93ChemAxon
pKa (Strongest Acidic)3.79ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area100.49 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity77.6 m³·mol⁻¹ChemAxon
Polarizability23.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available