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Showing NP-Card for Betamipron (NP0337833)

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Record Information
Version2.0
Created at2024-09-11 12:39:50 UTC
Updated at2024-09-11 12:39:50 UTC
NP-MRD IDNP0337833
Secondary Accession NumbersNone
Natural Product Identification
Common NameBetamipron
DescriptionBetamipron, also known as betamipron, inn or N-benzoylalanine, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Betamipron is an extremely weak basic (essentially neutral) compound (based on its pKa). Betamipron (INN) or N-benzoyl-β-alanine is a chemical compound which is used together with panipenem to inhibit panipenem uptake into the renal tubule and prevent nephrotoxicity.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337833 (Betamipron)


  Mrv0541 02241218482D          

 14 14  0  0  0  0            999 V2000
    0.7428    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for NP0337833 (Betamipron)

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3D SDF for NP0337833 (Betamipron)

  Mrv0541 02241218482D          

 14 14  0  0  0  0            999 V2000
    0.7428    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCNC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
CWXYHOHYCJXYFQ-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.7260759123645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(phenylformamido)propanoic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.7625582206666668

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.013640059658911

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.114758100786617

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8473296628331987

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
50.81710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-alanine, N-benzoyl-

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337833 (Betamipron)
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PDB for NP0337833 (Betamipron)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.387   3.468   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.620   2.697   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.007   3.468   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.620   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.387   0.385   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.387  -1.155   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.001  -1.926   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.001  -3.468   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.387  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.387   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.620   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.007   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.007  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.620  -1.926   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0337833 (Betamipron)
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SMILES for NP0337833 (Betamipron)
OC(=O)CCNC(=O)C1=CC=CC=C1
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INCHI for NP0337833 (Betamipron)
InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
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View in JSmol
Synonyms
ValueSource
3-(Benzoylamino)propionic acidHMDB
3-Benzamidopropanoic acidHMDB
3-Benzamidopropionic acidHMDB
Benzoyl-beta-alanineHMDB
Betamipron, innHMDB
N-(Phenylcarbonyl)-beta-alanineHMDB
N-Benzoyl-b-alanine, 9ciHMDB
N-Benzoyl-beta-alanineHMDB
N-BenzoylalanineHMDB
N-Benzoylalanine monosodium salt, (L-ala)-isomerMeSH
N-Benzoylalanine, (D-ala)-isomerMeSH
N-Benzoyl-D-alanineMeSH
N-Benzoylalanine, (DL-ala)-isomerMeSH
N-Benzoylalanine, (beta-ala)-isomerMeSH
Chemical FormulaC10H11NO3
Average Mass193.1992 Da
Monoisotopic Mass193.07389 Da
IUPAC Name3-(phenylformamido)propanoic acid
Traditional Nameβ-alanine, N-benzoyl-
CAS Registry NumberNot Available
SMILES
OC(=O)CCNC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
InChI KeyCWXYHOHYCJXYFQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Carboximidic acid
    • 

  • Carboximidic acid derivative
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP0.43ALOGPS
logP0.76ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.11ChemAxon
pKa (Strongest Basic)-0.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.82 m³·mol⁻¹ChemAxon
Polarizability19.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034250  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012564  
KNApSAcK IDNot Available
Chemspider ID64711  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBetamipron  
METLIN IDNot Available
PubChem Compound71651  
PDB IDBYA  
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available