NP-MRD: Showing NP-Card for Alanyl-Aspartic acid (NP0339508)

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Record Information

Version

2.0

Created at

2024-09-11 22:11:11 UTC

Updated at

2024-09-11 22:11:11 UTC

NP-MRD ID

NP0339508

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alanyl-Aspartic acid

Description

Alanyl-Aspartic acid is also known as alanyl-aspartate. Based on a literature review very few articles have been published on Alanyl-Aspartic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272300432D          

 14 13  0  0  0  0            999 V2000
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  4  0  0  0
  9  6  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339508

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)

> <INCHI_KEY>
XAEWTDMGFGHWFK-UHFFFAOYNA-N

> <FORMULA>
C7H12N2O5

> <MOLECULAR_WEIGHT>
204.182

> <EXACT_MASS>
204.074621494

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.54769787069209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid

> <JCHEM_LOGP>
-3.486759708849967

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.920955798331712

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0826561188588744

> <JCHEM_PKA_STRONGEST_BASIC>
9.569687151939739

> <JCHEM_POLAR_SURFACE_AREA>
133.21

> <JCHEM_REFRACTIVITY>
44.351800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.127   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.461   2.310   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.206   0.770   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       5.541   0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.540   3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4    5                                                       
CONECT    3    1    6    8                                                  
CONECT    4    2    7    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    3    9   12                                                  
CONECT    7    4   13   14                                                  
CONECT    8    3                                                            
CONECT    9    4    6                                                       
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol

Synonyms

Value	Source
Alanyl-aspartate	Generator

Chemical Formula

C₇H₁₂N₂O₅

Average Mass

204.1820 Da

Monoisotopic Mass

204.07462 Da

IUPAC Name

2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid

Traditional Name

2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(O)=NC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)

InChI Key

XAEWTDMGFGHWFK-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Organonitrogen compound
Organic oxygen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-3.5	ChemAxon
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	44.35 m³·mol⁻¹	ChemAxon
Polarizability	18.55 Å³	ChemAxon
Number of Rings	0	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

Showing NP-Card for Alanyl-Aspartic acid (NP0339508)

MOL for NP0339508 (Alanyl-Aspartic acid)

3D MOL for NP0339508 (Alanyl-Aspartic acid)

3D SDF for NP0339508 (Alanyl-Aspartic acid)

3D-SDF for NP0339508 (Alanyl-Aspartic acid)

PDB for NP0339508 (Alanyl-Aspartic acid)

3D PDB for NP0339508 (Alanyl-Aspartic acid)

SMILES for NP0339508 (Alanyl-Aspartic acid)

INCHI for NP0339508 (Alanyl-Aspartic acid)

Structure for NP0339508 (Alanyl-Aspartic acid)

3D Structure for NP0339508 (Alanyl-Aspartic acid)