NP-MRD: Showing NP-Card for (1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine (NP0329375)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 13:42:00 UTC

Updated at

2022-09-12 13:42:00 UTC

NP-MRD ID

NP0329375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine

Description

(1-Carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine belongs to the class of organic compounds known as serine and derivatives. Serine and derivatives are compounds containing serine or a derivative thereof resulting from reaction of serine 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 (1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.9068    0.0260    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    1.2866    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    1.1195   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    0.1591   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797    0.6203   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -0.4125   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.1041   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -1.2109   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -1.0063   -0.5893 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.6046   -1.9336   -1.0029 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9839    0.0190    0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.3196    0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9332   -0.7621    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390   -0.9871    2.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    0.4553   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    0.7180   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.2962   -1.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -0.0390    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -0.8490    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901    0.0663    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381    2.0437    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    1.6980    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863    0.7029   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    2.0861   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.8612   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    0.1502   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.7293    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    1.5949   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -0.5437   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -1.3875   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -0.1437    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.8938   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -1.2568   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -2.1631   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    1.2798    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -1.6983    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516   -0.3996    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -1.5648    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    1.0586   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 17  1  0
 15 16  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  1
 13 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
M  CHG  2   9   1  10  -1
M  END


  Mrv1652309122215422D          

 17 16  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
NP0329375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC[N+]([O-])=NC(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N2O4/c1-2-3-4-5-6-7-8-13(17)12-10(9-14)11(15)16/h10,14H,2-9H2,1H3,(H,15,16)

> <INCHI_KEY>
DJRZJAXSSOFCEE-UHFFFAOYSA-N

> <FORMULA>
C11H22N2O4

> <MOLECULAR_WEIGHT>
246.307

> <EXACT_MASS>
246.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.410361475209186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-carboxy-2-hydroxyethyl)(octyl-oxo-$l^{5}-azanylidene)amine

> <JCHEM_LOGP>
-0.13298236413841313

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.3126112076675

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.802331670253527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0561316800325686

> <JCHEM_POLAR_SURFACE_AREA>
95.96

> <JCHEM_REFRACTIVITY>
62.93700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1-carboxy-2-hydroxyethyl)(octyl-oxo-$l^{5}-azanylidene)amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0      16.266   6.311   0.000  0.00  0.00           O-1
HETATM   11  N   UNK     0      17.599   4.001   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.600   4.771   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.267   7.081   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      17.599   7.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₂₂N₂O₄

Average Mass

246.3070 Da

Monoisotopic Mass

246.15796 Da

IUPAC Name

(1-carboxy-2-hydroxyethyl)(octyl-oxo-$l^{5}-azanylidene)amine

Traditional Name

(1-carboxy-2-hydroxyethyl)(octyl-oxo-$l^{5}-azanylidene)amine

CAS Registry Number

Not Available

SMILES

CCCCCCCC[N+]([O-])=NC(CO)C(O)=O

InChI Identifier

InChI=1S/C11H22N2O4/c1-2-3-4-5-6-7-8-13(17)12-10(9-14)11(15)16/h10,14H,2-9H2,1H3,(H,15,16)

InChI Key

DJRZJAXSSOFCEE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as serine and derivatives. Serine and derivatives are compounds containing serine or a derivative thereof resulting from reaction of serine 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

Serine and derivatives

Alternative Parents

Substituents

Serine or derivatives
Beta-hydroxy acid
Hydroxy acid
Tertiary amine
Tertiary aliphatic amine
Amino acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
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	-0.13	ChemAxon
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.96 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	62.94 m³·mol⁻¹	ChemAxon
Polarizability	27.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

78117848

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine (NP0329375)

MOL for NP0329375 ((1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine)

3D MOL for NP0329375 ((1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine)

3D SDF for NP0329375 ((1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine)

3D-SDF for NP0329375 ((1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine)

PDB for NP0329375 ((1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine)

3D PDB for NP0329375 ((1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine)

SMILES for NP0329375 ((1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine)

INCHI for NP0329375 ((1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine)

Structure for NP0329375 ((1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine)

3D Structure for NP0329375 ((1-carboxy-2-hydroxyethyl)(octyl-oxo-λ⁵-azanylidene)amine)