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Showing NP-Card for 3-ureido-isobutyrate (NP0334697)

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Record Information
Version2.0
Created at2024-09-10 19:34:11 UTC
Updated at2024-09-10 19:34:11 UTC
NP-MRD IDNP0334697
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-ureido-isobutyrate
Description3-Ureido-isobutyrate belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Based on a literature review very few articles have been published on 3-ureido-isobutyrate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334697 (3-ureido-isobutyrate)


  Mrv2104 05252322062D          

 10  9  0  0  0  0            999 V2000
   15.3740   -4.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2316   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6605   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5173   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -4.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
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3D MOL for NP0334697 (3-ureido-isobutyrate)

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3D SDF for NP0334697 (3-ureido-isobutyrate)

  Mrv2104 05252322062D          

 10  9  0  0  0  0            999 V2000
   15.3740   -4.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2316   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6605   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5173   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -4.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334697

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)

> <INCHI_KEY>
PHENTZNALBMCQD-UHFFFAOYNA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.146

> <EXACT_MASS>
146.06914219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.810642927074465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(carbamoylamino)-2-methylpropanoic acid

> <JCHEM_LOGP>
-0.882175473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.220162146058358

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3229374248469945

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7588206273546918

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
33.3978

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
β-ureidoisobutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334697 (3-ureido-isobutyrate)
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PDB for NP0334697 (3-ureido-isobutyrate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  O   UNK     0      28.698  -7.776   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.366  -5.466   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.032  -5.466   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      34.032  -7.776   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      36.700  -7.776   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      31.365  -7.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.699  -7.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.365  -9.316   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.366  -7.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.032  -7.006   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    7    9                                                       
CONECT    5    9                                                            
CONECT    6    7    8   10                                                  
CONECT    7    4    6                                                       
CONECT    8    6                                                            
CONECT    9    2    4    5                                                  
CONECT   10    1    3    6                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0334697 (3-ureido-isobutyrate)
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SMILES for NP0334697 (3-ureido-isobutyrate)
CC(CNC(N)=O)C(O)=O
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INCHI for NP0334697 (3-ureido-isobutyrate)
InChI=1/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)
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Synonyms
ValueSource
3-Ureido-isobutyric acidGenerator
Chemical FormulaC5H10N2O3
Average Mass146.1460 Da
Monoisotopic Mass146.06914 Da
IUPAC Name3-(carbamoylamino)-2-methylpropanoic acid
Traditional Nameβ-ureidoisobutyric acid
CAS Registry NumberNot Available
SMILES
CC(CNC(N)=O)C(O)=O
InChI Identifier
InChI=1/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)
InChI KeyPHENTZNALBMCQD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as ureas. These are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic carbonic acids and derivatives  
Sub ClassUreas  
Direct ParentUreas  
Alternative Parents
Substituents
  • Urea
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.88ChemAxon
pKa (Strongest Acidic)4.32ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.4 m³·mol⁻¹ChemAxon
Polarizability13.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available