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Showing NP-Card for (S)-N-Acetylmethionine (NP0334595)

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Record Information
Version2.0
Created at2024-09-10 19:04:08 UTC
Updated at2024-09-10 19:04:09 UTC
NP-MRD IDNP0334595
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-N-Acetylmethionine
Description(S)-N-Acetylmethionine belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (S)-N-Acetylmethionine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334595 ((S)-N-Acetylmethionine)


  Mrv2104 05252321362D          

 12 11  0  0  0  0            999 V2000
 9988.9866 9988.6933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9988.9866 9987.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7024 9987.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4161 9987.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7024 9986.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7024 9989.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4161 9988.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7024 9989.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2730 9989.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.5585 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.8439 9989.1058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1254 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0334595 ((S)-N-Acetylmethionine)

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3D SDF for NP0334595 ((S)-N-Acetylmethionine)

  Mrv2104 05252321362D          

 12 11  0  0  0  0            999 V2000
 9988.9866 9988.6933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9988.9866 9987.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7024 9987.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4161 9987.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7024 9986.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7024 9989.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4161 9988.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7024 9989.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2730 9989.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.5585 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.8439 9989.1058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1254 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCC[C@H](NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/s2

> <INCHI_KEY>
XUYPXLNMDZIRQH-MDOHGIEYNA-N

> <FORMULA>
C7H13NO3S

> <MOLECULAR_WEIGHT>
191.25

> <EXACT_MASS>
191.061614457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.43264428709284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid

> <JCHEM_LOGP>
-0.10843633333333366

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.746095038895112

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023631801576091

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8012827795191952

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
47.02980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylmethionine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334595 ((S)-N-Acetylmethionine)
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PDB for NP0334595 ((S)-N-Acetylmethionine)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0    8646.1088645.561   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8646.1088644.023   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8647.4448643.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8648.7778644.023   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8647.4448641.710   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8647.4448646.331   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8648.7778645.561   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8647.4448647.871   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8644.7768646.331   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8643.4438645.561   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0    8642.1098646.331   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0    8640.7678645.561   0.000  0.00  0.00           C+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Download
3D PDB for NP0334595 ((S)-N-Acetylmethionine)
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SMILES for NP0334595 ((S)-N-Acetylmethionine)
CSCC[C@H](NC(C)=O)C(O)=O
Download
INCHI for NP0334595 ((S)-N-Acetylmethionine)
InChI=1/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H13NO3S
Average Mass191.2500 Da
Monoisotopic Mass191.06161 Da
IUPAC Name(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid
Traditional NameN-acetylmethionine
CAS Registry NumberNot Available
SMILES
CSCC[C@H](NC(C)=O)C(O)=O
InChI Identifier
InChI=1/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/s2
InChI KeyXUYPXLNMDZIRQH-MDOHGIEYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentMethionine and derivatives  
Alternative Parents
Substituents
  • Methionine or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • N-acyl-l-alpha-amino acid
    • 

  • Thia fatty acid
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Acetamide
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-0.11ChemAxon
pKa (Strongest Acidic)4.02ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.03 m³·mol⁻¹ChemAxon
Polarizability19.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References