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Showing NP-Card for N-Acetyl-S-methylcysteine (NP0334528)

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Record Information
Version2.0
Created at2024-09-10 00:03:32 UTC
Updated at2024-09-10 00:03:33 UTC
NP-MRD IDNP0334528
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Acetyl-S-methylcysteine
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334528 (N-Acetyl-S-methylcysteine)


  Mrv1652310111918082D          

 12 11  0  0  1  0            999 V2000
   -0.1914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  4  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  5  7  1  6  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
  5 12  1  6  0  0  0
M  END
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3D MOL for NP0334528 (N-Acetyl-S-methylcysteine)

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3D SDF for NP0334528 (N-Acetyl-S-methylcysteine)

  Mrv1652310111918082D          

 12 11  0  0  1  0            999 V2000
   -0.1914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  4  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  5  7  1  6  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
  5 12  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](CSC)(N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11-2)6(9)10/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
RYGLCORNOFFGTB-YFKPBYRVSA-N

> <FORMULA>
C6H11NO3S

> <MOLECULAR_WEIGHT>
177.22

> <EXACT_MASS>
177.045964392

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.60078574213538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-(methylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.49530059466666637

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.118800381985294

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9478933045108895

> <JCHEM_PKA_STRONGEST_BASIC>
1.1339236978817444

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
42.8401

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-(methylsulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334528 (N-Acetyl-S-methylcysteine)
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PDB for NP0334528 (N-Acetyl-S-methylcysteine)
HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      -0.357   4.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.976   2.104   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.310   4.414   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.644  -0.976   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.976  -0.976   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
HETATM   12  H   UNK     0       3.644   0.564   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3    5   11                                                       
CONECT    4    1    7    8                                                  
CONECT    5    3    6    7   12                                             
CONECT    6    5    9   10                                                  
CONECT    7    4    5                                                       
CONECT    8    4                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    2    3                                                       
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0334528 (N-Acetyl-S-methylcysteine)
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SMILES for NP0334528 (N-Acetyl-S-methylcysteine)
[H][C@@](CSC)(N=C(C)O)C(O)=O
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INCHI for NP0334528 (N-Acetyl-S-methylcysteine)
InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11-2)6(9)10/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1
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Synonyms
ValueSource
(2R)-2-[(1-Hydroxyethylidene)amino]-3-(methylsulfanyl)propanoateGenerator
(2R)-2-[(1-Hydroxyethylidene)amino]-3-(methylsulphanyl)propanoateGenerator
(2R)-2-[(1-Hydroxyethylidene)amino]-3-(methylsulphanyl)propanoic acidGenerator
Chemical FormulaC6H11NO3S
Average Mass177.2200 Da
Monoisotopic Mass177.04596 Da
IUPAC Name(2R)-2-[(1-hydroxyethylidene)amino]-3-(methylsulfanyl)propanoic acid
Traditional Name(2R)-2-[(1-hydroxyethylidene)amino]-3-(methylsulfanyl)propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CSC)(N=C(C)O)C(O)=O
InChI Identifier
InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11-2)6(9)10/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChI KeyRYGLCORNOFFGTB-YFKPBYRVSA-N
Experimental Spectra
Not Available
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 n-acyl-l-alpha-amino acids. These are n-acylated 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 ParentN-acyl-L-alpha-amino acids  
Alternative Parents
Substituents
  • N-acyl-l-alpha-amino acid
    • 

  • Cysteine or derivatives
    • 

  • Fatty acid
    • 

  • Acetamide
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • 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-0.07ALOGPS
logP0.5ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)1.13ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.84 m³·mol⁻¹ChemAxon
Polarizability17.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240544  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093739  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13893975  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available