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

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Record Information

Version

2.0

Created at

2024-09-11 10:40:00 UTC

Updated at

2024-09-11 10:40:00 UTC

NP-MRD ID

NP0337396

Secondary Accession Numbers

None

Natural Product Identification

Common Name

L-alpha-Amino-1H-pyrrole-1-hexanoic acid

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆N₂O₂

Average Mass

196.2500 Da

Monoisotopic Mass

196.12118 Da

IUPAC Name

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

Traditional Name

2-amino-6-(pyrrol-1-yl)hexanoic acid

CAS Registry Number

Not 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 Key

KVCPIDDKLUDCQJ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-1.1	ChemAxon
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.25 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	53.6 m³·mol⁻¹	ChemAxon
Polarizability	21.69 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

Not Available

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

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

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

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

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

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

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

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

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

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

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