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Showing NP-Card for Alanylglycine (NP0334773)

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Record Information
Version2.0
Created at2024-09-10 19:54:01 UTC
Updated at2024-09-10 19:54:01 UTC
NP-MRD IDNP0334773
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlanylglycine
DescriptionAlanylglycine 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. Alanylglycine was first documented in 2013 (PMID: 23205590). Based on a literature review a small amount of articles have been published on Alanylglycine (PMID: 32716594) (PMID: 29312155).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334773 (Alanylglycine)


  Mrv2104 05252322262D          

 10  9  0  0  0  0            999 V2000
   21.9131  -10.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1506   -8.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7381  -10.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7381   -8.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1506  -10.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1506  -11.5960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7381   -9.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1506   -7.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9131   -8.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9756  -10.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for NP0334773 (Alanylglycine)

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3D SDF for NP0334773 (Alanylglycine)

  Mrv2104 05252322262D          

 10  9  0  0  0  0            999 V2000
   21.9131  -10.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1506   -8.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7381  -10.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7381   -8.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1506  -10.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1506  -11.5960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7381   -9.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1506   -7.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9131   -8.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9756  -10.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334773

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(N)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)

> <INCHI_KEY>
CXISPYVYMQWFLE-UHFFFAOYNA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.146

> <EXACT_MASS>
146.06914219

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.825668701024174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminopropanamido)acetic acid

> <JCHEM_LOGP>
-3.9484139203304505

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.317517836857874

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6593788048355482

> <JCHEM_PKA_STRONGEST_BASIC>
8.388931382760987

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
33.3008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2-aminopropanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334773 (Alanylglycine)
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PDB for NP0334773 (Alanylglycine)
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      40.904 -20.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.214 -16.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.444 -20.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.444 -14.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.214 -18.979   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      43.214 -21.646   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      42.444 -17.645   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      43.214 -13.644   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      40.904 -14.978   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      44.754 -18.979   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7    4                                                       
CONECT    3    1    6    5                                                  
CONECT    4    2    8    9                                                  
CONECT    5    3   10    7                                                  
CONECT    6    3                                                            
CONECT    7    2    5                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0334773 (Alanylglycine)
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SMILES for NP0334773 (Alanylglycine)
CC(N)C(=O)NCC(O)=O
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INCHI for NP0334773 (Alanylglycine)
InChI=1/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H10N2O3
Average Mass146.1460 Da
Monoisotopic Mass146.06914 Da
IUPAC Name2-(2-aminopropanamido)acetic acid
Traditional Name(2-aminopropanamido)acetic acid
CAS Registry NumberNot Available
SMILES
CC(N)C(=O)NCC(O)=O
InChI Identifier
InChI=1/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)
InChI KeyCXISPYVYMQWFLE-UHFFFAOYNA-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentDipeptides  
Alternative Parents
Substituents
  • Alpha-dipeptide
    • 

  • N-acyl-alpha-amino acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Alanine or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Amino acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Primary amine
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • 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-3.9ChemAxon
pKa (Strongest Acidic)3.66ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.3 m³·mol⁻¹ChemAxon
Polarizability13.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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
  1. Jabluszewska A, Krawczuk A, Dos Santos LHR, Macchi P: Accurate Modelling of Group Electrostatic Potential and Distributed Polarizability in Dipeptides. Chemphyschem. 2020 Oct 2;21(19):2155-2165. doi: 10.1002/cphc.202000441. Epub 2020  Sep 11. [PubMed:32716594  ] 
  2. Ramirez-Paredes JG, Thompson KD, Metselaar M, Shahin K, Soto E, Richards RH, Penman DJ, Colquhoun DJ, Adams A: A Polyphasic Approach for Phenotypic and Genetic Characterization of the Fastidious Aquatic Pathogen Francisella noatunensis subsp. orientalis. Front Microbiol. 2017 Dec 12;8:2324. doi: 10.3389/fmicb.2017.02324. eCollection  2017. [PubMed:29312155  ] 
  3. Barding GA Jr, Beni S, Fukao T, Bailey-Serres J, Larive CK: Comparison of GC-MS and NMR for metabolite profiling of rice subjected to submergence stress. J Proteome Res. 2013 Feb 1;12(2):898-909. doi: 10.1021/pr300953k. Epub 2012 Dec  27. [PubMed:23205590  ]