NP-MRD: Showing NP-Card for (S,S)-Np-Histidinylalanine (NP0335180)

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Record Information

Version

2.0

Created at

2024-09-11 00:22:22 UTC

Updated at

2024-09-11 00:22:22 UTC

NP-MRD ID

NP0335180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S,S)-Np-Histidinylalanine

Description

(S,S)-Np-Histidinylalanine belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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 (S,S)-Np-Histidinylalanine.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302542D          

 17 17  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CN1C=NC=C1CC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H14N4O4/c10-6(8(14)15)1-5-2-12-4-13(5)3-7(11)9(16)17/h2,4,6-7H,1,3,10-11H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
MYLPOAPVPIJSGR-UHFFFAOYNA-N

> <FORMULA>
C9H14N4O4

> <MOLECULAR_WEIGHT>
242.235

> <EXACT_MASS>
242.101504947

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.854862997660973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[5-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl]propanoic acid

> <JCHEM_LOGP>
-6.830366437057917

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.1662889606926243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4647390903191246

> <JCHEM_PKA_STRONGEST_BASIC>
9.537907836869751

> <JCHEM_POLAR_SURFACE_AREA>
144.46

> <JCHEM_REFRACTIVITY>
56.735400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[5-(2-amino-2-carboxyethyl)imidazol-1-yl]propanoic 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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.260   1.096   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.727   3.620   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -2.475  -0.886   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       3.727   6.700   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.404   0.066   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.580   2.603   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    5   12                                                       
CONECT    3    7   13                                                       
CONECT    4   12   13                                                       
CONECT    5    1    2   13                                                  
CONECT    6    1    8   10                                                  
CONECT    7    3    9   11                                                  
CONECT    8    6   14   15                                                  
CONECT    9    7   16   17                                                  
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    2    4                                                       
CONECT   13    3    4    5                                                  
CONECT   14    8                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉H₁₄N₄O₄

Average Mass

242.2350 Da

Monoisotopic Mass

242.10150 Da

IUPAC Name

2-amino-3-[5-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl]propanoic acid

Traditional Name

2-amino-3-[5-(2-amino-2-carboxyethyl)imidazol-1-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CN1C=NC=C1CC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1/C9H14N4O4/c10-6(8(14)15)1-5-2-12-4-13(5)3-7(11)9(16)17/h2,4,6-7H,1,3,10-11H2,(H,14,15)(H,16,17)

InChI Key

MYLPOAPVPIJSGR-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 histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
Alpha-amino acid
Imidazolyl carboxylic acid derivative
Aralkylamine
Dicarboxylic acid or derivatives
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-6.8	ChemAxon
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.74 m³·mol⁻¹	ChemAxon
Polarizability	22.85 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

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

Not Available

Showing NP-Card for (S,S)-Np-Histidinylalanine (NP0335180)

MOL for NP0335180 ((S,S)-Np-Histidinylalanine)

3D MOL for NP0335180 ((S,S)-Np-Histidinylalanine)

3D SDF for NP0335180 ((S,S)-Np-Histidinylalanine)

3D-SDF for NP0335180 ((S,S)-Np-Histidinylalanine)

PDB for NP0335180 ((S,S)-Np-Histidinylalanine)

3D PDB for NP0335180 ((S,S)-Np-Histidinylalanine)

SMILES for NP0335180 ((S,S)-Np-Histidinylalanine)

INCHI for NP0335180 ((S,S)-Np-Histidinylalanine)

Structure for NP0335180 ((S,S)-Np-Histidinylalanine)

3D Structure for NP0335180 ((S,S)-Np-Histidinylalanine)