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Showing NP-Card for 1-Amino-2-propanol (NP0002690)

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Record Information
Version1.0
Created at2020-11-23 19:38:01 UTC
Updated at2021-08-12 19:51:52 UTC
NP-MRD IDNP0002690
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Amino-2-propanol
Provided ByBMRBBMRB logo
Description It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on (2S)-1-aminopropan-2-ol (PMID: 18421747).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002690 (1-Amino-2-propanol)


     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.8737   -1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    0.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -1.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -2.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    1.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.8679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    1.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    1.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  1
  1  7  1  0
  1  8  1  0
  2  9  1  6
  3 10  1  0
  4 11  1  6
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
Download

3D MOL for NP0002690 (1-Amino-2-propanol)

NP0002690
     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.1598   -0.7470    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.4653   -0.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0239    0.7440   -1.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159    0.1652   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -0.1369    0.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -0.4826    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -1.6202    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -0.9376   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.3471    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    1.3883   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    1.0712   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.7042   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    0.4805    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -1.0330    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  1
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
Download

3D SDF for NP0002690 (1-Amino-2-propanol)


     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.8737   -1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    0.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -1.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -2.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    1.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.8679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    1.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    1.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  1
  1  7  1  0
  1  8  1  0
  2  9  1  6
  3 10  1  0
  4 11  1  6
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
> <DATABASE_ID>
NP0002690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m0/s1

> <INCHI_KEY>
HXKKHQJGJAFBHI-VKHMYHEASA-N

> <FORMULA>
C3H9NO

> <MOLECULAR_WEIGHT>
75.111

> <EXACT_MASS>
75.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.435744561728653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-aminopropan-2-ol

> <JCHEM_LOGP>
-0.8989858526666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.304407312926593

> <JCHEM_PKA_STRONGEST_BASIC>
9.599757264176668

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
20.6299

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-aminopropan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002690 (1-Amino-2-propanol)

NP0002690
     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.1598   -0.7470    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.4653   -0.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0239    0.7440   -1.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159    0.1652   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -0.1369    0.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -0.4826    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -1.6202    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -0.9376   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.3471    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    1.3883   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    1.0712   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.7042   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    0.4805    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -1.0330    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  1
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
Download

PDB for NP0002690 (1-Amino-2-propanol)

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3    4                                                       
CONECT    3    1    2    5                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for NP0002690 (1-Amino-2-propanol)

COMPND    NP0002690
HETATM    1  C1  UNL     1      -1.160  -0.747   0.390  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.464   0.465  -0.208  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.024   0.744  -1.453  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.016   0.165  -0.473  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.717  -0.137   0.706  1.00  0.00           N  
HETATM    6  H1  UNL     1      -1.436  -0.483   1.423  1.00  0.00           H  
HETATM    7  H2  UNL     1      -0.488  -1.620   0.391  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.117  -0.938  -0.152  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.552   1.347   0.445  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.768   1.388  -1.401  1.00  0.00           H  
HETATM   11  H6  UNL     1       1.410   1.071  -0.981  1.00  0.00           H  
HETATM   12  H7  UNL     1       1.073  -0.704  -1.167  1.00  0.00           H  
HETATM   13  H8  UNL     1       1.633   0.480   1.501  1.00  0.00           H  
HETATM   14  H9  UNL     1       2.160  -1.033   0.804  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    3   10
CONECT    4    5   11   12
CONECT    5   13   14
END
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SMILES for NP0002690 (1-Amino-2-propanol)

C[C@H](O)CN
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INCHI for NP0002690 (1-Amino-2-propanol)

InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC3H9NO
Average Mass75.1110 Da
Monoisotopic Mass75.06841 Da
IUPAC Name(2S)-1-aminopropan-2-ol
Traditional Name(2S)-1-aminopropan-2-ol
CAS Registry NumberNot Available
SMILES
C[C@H](O)CN
InChI Identifier
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m0/s1
InChI KeyHXKKHQJGJAFBHI-VKHMYHEASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
ClassificationNot classified
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-0.9ChemAxon
pKa (Strongest Acidic)15.3ChemAxon
pKa (Strongest Basic)9.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.63 m³·mol⁻¹ChemAxon
Polarizability8.44 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 ID5641722
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 References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Murtaza S, Krautler B: Cobinamides as structural probes in B12-biosynthesis: synthesis and spectroscopic analysis of isomers of Co alpha,Co beta-dicyanocobinamide. Chem Biodivers. 2008 Apr;5(4):554-64. doi: 10.1002/cbdv.200890052. [PubMed:18421747 ]