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Showing NP-Card for L-Prolyl-L-glycine (NP0334792)

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Record Information
Version2.0
Created at2024-09-10 19:59:12 UTC
Updated at2024-09-10 19:59:12 UTC
NP-MRD IDNP0334792
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-Prolyl-L-glycine
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334792 (L-Prolyl-L-glycine)


  Mrv2104 05252322312D          

 12 12  0  0  0  0            999 V2000
   13.2852   -8.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2800   -9.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5708   -7.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4844   -7.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6768   -6.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643   -7.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8162   -8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9921   -7.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4183   -7.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4186   -7.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065   -8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1327   -8.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 11  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for NP0334792 (L-Prolyl-L-glycine)

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3D SDF for NP0334792 (L-Prolyl-L-glycine)

  Mrv2104 05252322312D          

 12 12  0  0  0  0            999 V2000
   13.2852   -8.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2800   -9.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5708   -7.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4844   -7.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6768   -6.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643   -7.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8162   -8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9921   -7.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4183   -7.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4186   -7.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065   -8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1327   -8.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 11  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CNC(=O)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)

> <INCHI_KEY>
RNKSNIBMTUYWSH-UHFFFAOYNA-N

> <FORMULA>
C7H12N2O3

> <MOLECULAR_WEIGHT>
172.184

> <EXACT_MASS>
172.084792254

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.066659768296077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(pyrrolidin-2-yl)formamido]acetic acid

> <JCHEM_LOGP>
-3.674605415139806

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.294567708692288

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6649261286439008

> <JCHEM_PKA_STRONGEST_BASIC>
9.80665094273673

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
40.867799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(pyrrolidin-2-ylformamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334792 (L-Prolyl-L-glycine)
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PDB for NP0334792 (L-Prolyl-L-glycine)
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      24.799 -15.631   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      24.789 -17.166   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      23.465 -14.861   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      23.304 -13.333   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      21.797 -13.008   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.027 -14.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.057 -15.494   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      26.119 -14.864   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      28.781 -14.872   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      28.781 -13.331   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      27.452 -15.633   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      30.114 -15.642   0.000  0.00  0.00           O+0
CONECT    1    2    3    8                                                  
CONECT    2    1                                                            
CONECT    3    1    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    3    6                                                       
CONECT    8    1   11                                                       
CONECT    9   10   11   12                                                  
CONECT   10    9                                                            
CONECT   11    9    8                                                       
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0334792 (L-Prolyl-L-glycine)
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SMILES for NP0334792 (L-Prolyl-L-glycine)
OC(=O)CNC(=O)C1CCCN1
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INCHI for NP0334792 (L-Prolyl-L-glycine)
InChI=1/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H12N2O3
Average Mass172.1840 Da
Monoisotopic Mass172.08479 Da
IUPAC Name2-[(pyrrolidin-2-yl)formamido]acetic acid
Traditional Name(pyrrolidin-2-ylformamido)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CNC(=O)C1CCCN1
InChI Identifier
InChI=1/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)
InChI KeyRNKSNIBMTUYWSH-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-3.7ChemAxon
pKa (Strongest Acidic)3.66ChemAxon
pKa (Strongest Basic)9.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.43 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.87 m³·mol⁻¹ChemAxon
Polarizability17.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available