NP-MRD: Showing NP-Card for N-gamma-L-Glutamyl-L-methionine (NP0047948)

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Record Information

Version

2.0

Created at

2022-03-17 20:48:33 UTC

Updated at

2022-03-17 20:48:33 UTC

NP-MRD ID

NP0047948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-gamma-L-Glutamyl-L-methionine

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920222D          

 18 17  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    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
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  4  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCC(N=C(O)CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)

> <INCHI_KEY>
RQNSKRXMANOPQY-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O5S

> <MOLECULAR_WEIGHT>
278.325

> <EXACT_MASS>
278.093642386

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.13188375652722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[1-carboxy-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-2.3349262350882003

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9709121275750774

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9572418491787174

> <JCHEM_PKA_STRONGEST_BASIC>
9.536163748249788

> <JCHEM_POLAR_SURFACE_AREA>
133.21

> <JCHEM_REFRACTIVITY>
66.19550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-carboxy-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.470   6.668   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.620   2.667   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       6.930   1.334   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.550   6.668   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.550   4.001   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.160  -0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   18                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4   18                                                       
CONECT    6    2    9   11                                                  
CONECT    7    4   10   12                                                  
CONECT    8    3   12   13                                                  
CONECT    9    6   14   15                                                  
CONECT   10    7   16   17                                                  
CONECT   11    6                                                            
CONECT   12    7    8                                                       
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   10                                                            
CONECT   18    1    5                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

View in JSmol

Synonyms

Value	Source
N-g-L-Glutamyl-L-methionine	Generator
N-Γ-L-glutamyl-L-methionine	Generator

Chemical Formula

C₁₀H₁₈N₂O₅S

Average Mass

278.3250 Da

Monoisotopic Mass

278.09364 Da

IUPAC Name

2-amino-4-{[1-carboxy-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

2-amino-4-{[1-carboxy-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

17663-87-5

SMILES

CSCCC(N=C(O)CCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)

InChI Key

RQNSKRXMANOPQY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium cepa	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.6	ALOGPS
logP	-2.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.96	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	66.2 m³·mol⁻¹	ChemAxon
Polarizability	28.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012741

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13894652

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-gamma-L-Glutamyl-L-methionine (NP0047948)

MOL for NP0047948 (N-gamma-L-Glutamyl-L-methionine)

3D MOL for NP0047948 (N-gamma-L-Glutamyl-L-methionine)

3D SDF for NP0047948 (N-gamma-L-Glutamyl-L-methionine)

3D-SDF for NP0047948 (N-gamma-L-Glutamyl-L-methionine)

PDB for NP0047948 (N-gamma-L-Glutamyl-L-methionine)

3D PDB for NP0047948 (N-gamma-L-Glutamyl-L-methionine)

SMILES for NP0047948 (N-gamma-L-Glutamyl-L-methionine)

INCHI for NP0047948 (N-gamma-L-Glutamyl-L-methionine)

Structure for NP0047948 (N-gamma-L-Glutamyl-L-methionine)

3D Structure for NP0047948 (N-gamma-L-Glutamyl-L-methionine)