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Showing NP-Card for L-alpha-Amino-1H-pyrrole-1-hexanoic acid (NP0337396)

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Record Information
Version2.0
Created at2024-09-11 10:40:00 UTC
Updated at2024-09-11 10:40:00 UTC
NP-MRD IDNP0337396
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-alpha-Amino-1H-pyrrole-1-hexanoic acid
Description Based on a literature review very few articles have been published on L-alpha-Amino-1H-pyrrole-1-hexanoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337396 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)


  Mrv2104 05262313122D          

 14 14  0  0  0  0            999 V2000
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
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3D MOL for NP0337396 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)

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3D SDF for NP0337396 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)

  Mrv2104 05262313122D          

 14 14  0  0  0  0            999 V2000
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CCCCN1C=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16N2O2/c11-9(10(13)14)5-1-2-6-12-7-3-4-8-12/h3-4,7-9H,1-2,5-6,11H2,(H,13,14)

> <INCHI_KEY>
KVCPIDDKLUDCQJ-UHFFFAOYNA-N

> <FORMULA>
C10H16N2O2

> <MOLECULAR_WEIGHT>
196.25

> <EXACT_MASS>
196.121177763

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.69261534734406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1H-pyrrol-1-yl)hexanoic acid

> <JCHEM_LOGP>
-1.0702322224063312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.649398751755891

> <JCHEM_PKA_STRONGEST_BASIC>
9.526528573959826

> <JCHEM_POLAR_SURFACE_AREA>
68.25

> <JCHEM_REFRACTIVITY>
53.604200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(pyrrol-1-yl)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337396 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)
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PDB for NP0337396 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)
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  C   UNK     0       4.781   4.571   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.447   3.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.658   3.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.888   1.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.114   3.801   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.113   4.571   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.627   4.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.619   2.269   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.448   4.571   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.782   3.801   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.448   6.111   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.780   3.801   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      10.115   4.571   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.782   2.261   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   12                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    5   10   11                                                  
CONECT   10    9   13   14                                                  
CONECT   11    9                                                            
CONECT   12    6    7    8                                                  
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0337396 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)
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SMILES for NP0337396 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)
NC(CCCCN1C=CC=C1)C(O)=O
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INCHI for NP0337396 (L-alpha-Amino-1H-pyrrole-1-hexanoic acid)
InChI=1/C10H16N2O2/c11-9(10(13)14)5-1-2-6-12-7-3-4-8-12/h3-4,7-9H,1-2,5-6,11H2,(H,13,14)
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Synonyms
ValueSource
L-a-Amino-1H-pyrrole-1-hexanoateGenerator
L-a-Amino-1H-pyrrole-1-hexanoic acidGenerator
L-alpha-Amino-1H-pyrrole-1-hexanoateGenerator
L-Α-amino-1H-pyrrole-1-hexanoateGenerator
L-Α-amino-1H-pyrrole-1-hexanoic acidGenerator
Chemical FormulaC10H16N2O2
Average Mass196.2500 Da
Monoisotopic Mass196.12118 Da
IUPAC Name2-amino-6-(1H-pyrrol-1-yl)hexanoic acid
Traditional Name2-amino-6-(pyrrol-1-yl)hexanoic acid
CAS Registry NumberNot Available
SMILES
NC(CCCCN1C=CC=C1)C(O)=O
InChI Identifier
InChI=1/C10H16N2O2/c11-9(10(13)14)5-1-2-6-12-7-3-4-8-12/h3-4,7-9H,1-2,5-6,11H2,(H,13,14)
InChI KeyKVCPIDDKLUDCQJ-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-1.1ChemAxon
pKa (Strongest Acidic)2.65ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area68.25 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.6 m³·mol⁻¹ChemAxon
Polarizability21.69 ųChemAxon
Number of Rings1ChemAxon
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 ReferencesNot Available