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Showing NP-Card for Lactamide (NP0351319)

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Record Information
Version2.0
Created at2025-07-14 15:57:27 UTC
Updated at2025-07-16 00:03:48 UTC
NP-MRD IDNP0351319
Natural Product DOIhttps://doi.org/10.57994/4325
Secondary Accession NumbersNone
Natural Product Identification
Common NameLactamide
Description Lactamide was first documented in 2024 (PMID: 39528392). Based on a literature review a small amount of articles have been published on Lactamide (PMID: 40347516) (PMID: 40327392) (PMID: 40243639) (PMID: 40050295).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0351319 (Lactamide)


  Mrv2104 01182309072D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
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3D MOL for NP0351319 (Lactamide)

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3D SDF for NP0351319 (Lactamide)

  Mrv2104 01182309072D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351319

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)

> <INCHI_KEY>
SXQFCVDSOLSHOQ-UHFFFAOYNA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.094

> <EXACT_MASS>
89.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.428039476767442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropanamide

> <JCHEM_LOGP>
-1.2787721316666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.65312127918287

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.492278941962752

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4572651219717474

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
20.662

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
lactamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0351319 (Lactamide)
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PDB for NP0351319 (Lactamide)
HEADER    PROTEIN                                 18-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JAN-23         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0351319 (Lactamide)
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SMILES for NP0351319 (Lactamide)
CC(O)C(N)=O
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INCHI for NP0351319 (Lactamide)
InChI=1/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)
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View in JSmol
SynonymsNot Available
Chemical FormulaC3H7NO2
Average Mass89.0940 Da
Monoisotopic Mass89.04768 Da
IUPAC Name2-hydroxypropanamide
Traditional Namelactamide
CAS Registry NumberNot Available
SMILES
CC(O)C(N)=O
InChI Identifier
InChI=1/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)
InChI KeySXQFCVDSOLSHOQ-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, D2O, experimental)rjm4kd@umsystem.eduSumner lab, University of MissouriRonald Myers2025-07-14View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, D2O, experimental)rjm4kd@umsystem.eduSumner lab, University of MissouriRonald Myers2025-07-14View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, D2O, experimental)rjm4kd@umsystem.eduSumner lab, University of MissouriRonald Myers2025-07-14View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, experimental)rjm4kd@umsystem.eduSumner lab, University of MissouriRonald Myers2025-07-14View Spectrum
1D NMR1H NMR Spectrum (1D, 600.0 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.0, D2O, simulated)rjm4kd@umsystem.eduSumner lab, University of MissouriRonald Myers2025-07-14View Spectrum
Species
Species of OriginNot Available
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-1.3ChemAxon
pKa (Strongest Acidic)13.49ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.66 m³·mol⁻¹ChemAxon
Polarizability8.43 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 LinkLactamide  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wang CL, Glisic I, Chen YR, Tomovic Z: Closed-Loop Recyclable Polyhexahydrotriazine Aerogels Utilizing N,N-Dimethyl Lactamide as a Green Solvent. ChemSusChem. 2025 May 10:e2500125. doi: 10.1002/cssc.202500125. [PubMed:40347516  ] 
  2. Seuret H, Sullivan AD, Morera-Boado C, Harriott TA, Majaess D, Massa L, Matta CF: Vetting molecular candidates posited for the first diffuse interstellar bands (5780 and 5797 A): a quantum chemical study. Phys Chem Chem Phys. 2025 Jun 18;27(24):12666-12674. doi: 10.1039/d4cp04023f. [PubMed:40327392  ] 
  3. Pindelska E, Sarna A, Duszczyk M, Zep A, Madura ID: Enhancing Febuxostat Solubility Through Cocrystal Formation: Role of Substrate Selection and Amide Coformers. Int J Mol Sci. 2025 Mar 26;26(7):3004. doi: 10.3390/ijms26073004. [PubMed:40243639  ] 
  4. Cui X, Yang Y, Zhang M, Bao L, Jiao F, Wei X, Qian W, Shi X, Su C, Qian Y: Mulberry leaves supplementation modulates ruminal and fecal bacterial community and metabolites in growing mutton sheep. Sci Rep. 2025 Mar 7;15(1):7923. doi: 10.1038/s41598-025-87298-9. [PubMed:40050295  ] 
  5. Chen H, Gurung SR, Nieves-Quinones Y, Hruszkewycz DP, Nilson MG, Jakka K, Yin K, Hawkins BR, Splaine KJ, Slepian HA, Xie S: Inhibition of Kornblum Reaction with Lithium Salts in S(N)2 Reactions of Sulfonates and a Nucleophile Containing a Pyridine N-Oxide Moiety: Convergent and Selective Synthesis of an MRGPRX2 Antagonist. J Org Chem. 2024 Dec 6;89(23):17408-17417. doi: 10.1021/acs.joc.4c02056. Epub  2024 Nov 11. [PubMed:39528392  ]