NP-MRD: Showing NP-Card for N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine (NP0335412)

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Record Information

Version

2.0

Created at

2024-09-11 01:29:44 UTC

Updated at

2024-09-11 01:29:44 UTC

NP-MRD ID

NP0335412

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine

Description

N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine 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 N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304012D          

 24 23  0  0  0  0            999 V2000
   -0.8323   -1.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -1.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -1.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -0.6705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -0.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.6705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    1.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    1.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -0.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    0.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    1.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  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
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(O)(CC(O)=O)C(=O)NC(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H20N4O8/c1-24-10(22)12(23,5-7(17)18)9(21)16-6(8(19)20)3-2-4-15-11(13)14/h6,23H,2-5H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)

> <INCHI_KEY>
VFYGIOOMURRJLU-UHFFFAOYNA-N

> <FORMULA>
C12H20N4O8

> <MOLECULAR_WEIGHT>
348.312

> <EXACT_MASS>
348.12811362

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.333623649814456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-[3-carboxy-2-hydroxy-2-(methoxycarbonyl)propanamido]pentanoic acid

> <JCHEM_LOGP>
-4.460590451640763

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6795432658844787

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.944103261441727

> <JCHEM_PKA_STRONGEST_BASIC>
11.981913599781642

> <JCHEM_POLAR_SURFACE_AREA>
212.12999999999997

> <JCHEM_REFRACTIVITY>
86.56699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-[3-carboxy-2-hydroxy-2-(methoxycarbonyl)propanamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -1.554  -3.598   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.805  -2.815   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.214  -3.598   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.515  -1.252   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.264  -0.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.145  -1.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.554  -0.469   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.805  -1.252   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.214  -0.469   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.924   1.092   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.924  -0.469   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.333  -1.252   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.214   1.496   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.333   2.615   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.006   1.998   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.040   0.798   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.836   3.295   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.703   0.864   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.365  -0.401   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.605   0.864   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.741   2.335   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.817   1.409   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.401   3.598   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.317   2.063   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2                                                            
CONECT    4    5   11                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8   13                                                       
CONECT   10   11                                                            
CONECT   11    4   10   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   21                                             
CONECT   16   15   18                                                       
CONECT   17   15                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15   22   23                                                  
CONECT   22   21   24                                                       
CONECT   23   21                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₂₀N₄O₈

Average Mass

348.3120 Da

Monoisotopic Mass

348.12811 Da

IUPAC Name

5-carbamimidamido-2-[3-carboxy-2-hydroxy-2-(methoxycarbonyl)propanamido]pentanoic acid

Traditional Name

5-carbamimidamido-2-[3-carboxy-2-hydroxy-2-(methoxycarbonyl)propanamido]pentanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(O)(CC(O)=O)C(=O)NC(CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1/C12H20N4O8/c1-24-10(22)12(23,5-7(17)18)9(21)16-6(8(19)20)3-2-4-15-11(13)14/h6,23H,2-5H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)

InChI Key

VFYGIOOMURRJLU-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as arginine and derivatives. These are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Arginine and derivatives

Alternative Parents

Substituents

Arginine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty amide
N-acyl-amine
Fatty acyl
Tertiary alcohol
Methyl ester
Carboxamide group
Carboxylic acid ester
Guanidine
Secondary carboxylic acid amide
Carboxylic acid
Carboximidamide
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Imine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
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	-4.5	ChemAxon
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	11.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	86.57 m³·mol⁻¹	ChemAxon
Polarizability	32.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine (NP0335412)

MOL for NP0335412 (N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine)

3D MOL for NP0335412 (N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine)

3D SDF for NP0335412 (N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine)

3D-SDF for NP0335412 (N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine)

PDB for NP0335412 (N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine)

3D PDB for NP0335412 (N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine)

SMILES for NP0335412 (N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine)

INCHI for NP0335412 (N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine)

Structure for NP0335412 (N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine)

3D Structure for NP0335412 (N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine)