NP-MRD: Showing NP-Card for 4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid (NP0181972)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 20:34:43 UTC

Updated at

2022-09-03 20:34:43 UTC

NP-MRD ID

NP0181972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid

Description

4,5-Diamino-2-hydroxy-N-[1-(C-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom. Based on a literature review very few articles have been published on 4,5-diamino-2-hydroxy-N-[1-(C-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -2.4669    3.0839   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    2.0672   -1.4180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    1.2830   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    1.7975    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -0.1654   -0.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5384   -1.0201    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -0.6743    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -0.7498   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.5973    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -0.4929   -0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.6735   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -1.0917   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -0.5460    0.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4579   -0.2545    1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.4895    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    0.3143   -0.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4731    1.4543    0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -0.9467    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -0.9425   -0.9394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    2.6407    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -0.3298   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -1.0428    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -2.0812   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -1.4927    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047   -1.1251   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    0.2538   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -1.3817   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966    1.5054    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    0.4991    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365    0.7042    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.6627   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -1.5691    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.6827    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    1.4885    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.4909    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    0.3910   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    1.3879    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    1.3910   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.8503   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.9688    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244   -0.5805   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -1.8803   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  7  6  1  0
  6  5  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  7 24  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
  6 22  1  0
  6 23  1  0
  5 21  1  6
 12 31  1  0
 13 32  1  1
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  6
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
  4 20  1  0
  2  1  1  0
M  END


  Mrv1652309032222342D          

 18 17  0  0  0  0            999 V2000
    3.8230    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    6.2684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    7.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.3184    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181972

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H24N4O3/c1-6(2)3-8(10(14)17)15-11(18)9(16)4-7(13)5-12/h6-9,16H,3-5,12-13H2,1-2H3,(H2,14,17)(H,15,18)

> <INCHI_KEY>
VTJRQLJOIUWHBZ-UHFFFAOYSA-N

> <FORMULA>
C11H24N4O3

> <MOLECULAR_WEIGHT>
260.338

> <EXACT_MASS>
260.184840649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.01932864311957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-diamino-2-hydroxy-N-[1-(C-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid

> <JCHEM_LOGP>
-5.700163386923618

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.285295928261872

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.702393795567529

> <JCHEM_PKA_STRONGEST_BASIC>
13.191821393947128

> <JCHEM_POLAR_SURFACE_AREA>
148.94

> <JCHEM_REFRACTIVITY>
78.7779

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,5-diamino-2-hydroxy-N-[1-(C-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       7.136   1.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   2.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.804   6.311   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.137   7.081   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.471   6.311   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.137   8.621   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.804   9.391   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.471   9.391   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.471  10.931   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      11.137  11.701   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      13.805  11.701   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      13.805  13.241   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      11.137   4.001   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.471   4.771   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      11.137   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    5   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

View in JSmol

Synonyms

Value	Source
4,5-Diamino-2-hydroxy-N-[1-(C-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidate	Generator

Chemical Formula

C₁₁H₂₄N₄O₃

Average Mass

260.3380 Da

Monoisotopic Mass

260.18484 Da

IUPAC Name

4,5-diamino-2-hydroxy-N-[1-(C-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid

Traditional Name

4,5-diamino-2-hydroxy-N-[1-(C-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N=C(O)C(O)CC(N)CN)C(O)=N

InChI Identifier

InChI=1S/C11H24N4O3/c1-6(2)3-8(10(14)17)15-11(18)9(16)4-7(13)5-12/h6-9,16H,3-5,12-13H2,1-2H3,(H2,14,17)(H,15,18)

InChI Key

VTJRQLJOIUWHBZ-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 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,3-aminoalcohols

Alternative Parents

Substituents

1,3-aminoalcohol
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Primary aliphatic amine
Alcohol
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	-5.7	ChemAxon
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	13.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	148.94 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	78.78 m³·mol⁻¹	ChemAxon
Polarizability	28.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

162863615

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid (NP0181972)

MOL for NP0181972 (4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid)

3D MOL for NP0181972 (4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid)

3D SDF for NP0181972 (4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid)

3D-SDF for NP0181972 (4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid)

PDB for NP0181972 (4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid)

3D PDB for NP0181972 (4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid)

SMILES for NP0181972 (4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid)

INCHI for NP0181972 (4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid)

Structure for NP0181972 (4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid)

3D Structure for NP0181972 (4,5-diamino-2-hydroxy-n-[1-(c-hydroxycarbonimidoyl)-3-methylbutyl]pentanimidic acid)