NP-MRD: Showing NP-Card for N-Acetyl-S-allylcysteine (NP0334527)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-10 00:03:17 UTC

Updated at

2024-09-10 00:03:17 UTC

NP-MRD ID

NP0334527

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Acetyl-S-allylcysteine

Description

NULL

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310111918052D          

 14 13  0  0  1  0            999 V2000
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  4  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  1  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334527

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](CSCC=C)(N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
LKRAEHUDIUJBSF-ZETCQYMHSA-N

> <FORMULA>
C8H13NO3S

> <MOLECULAR_WEIGHT>
203.26

> <EXACT_MASS>
203.061614457

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.86795541663854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.1227724536666661

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.1944540907326875

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.060608978324654

> <JCHEM_PKA_STRONGEST_BASIC>
1.2473001401123078

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
52.05200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   5.335   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  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.850   4.001   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.390   1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       0.770   1.334   0.000  0.00  0.00           S+0
HETATM   14  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3   13                                                       
CONECT    5    7   13                                                       
CONECT    6    2    9   10                                                  
CONECT    7    5    8    9   14                                             
CONECT    8    7   11   12                                                  
CONECT    9    6    7                                                       
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    4    5                                                       
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-[(1-Hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoate	Generator
(2R)-2-[(1-Hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulphanyl)propanoate	Generator
(2R)-2-[(1-Hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulphanyl)propanoic acid	Generator

Chemical Formula

C₈H₁₃NO₃S

Average Mass

203.2600 Da

Monoisotopic Mass

203.06161 Da

IUPAC Name

(2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid

Traditional Name

(2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CSCC=C)(N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1

InChI Key

LKRAEHUDIUJBSF-ZETCQYMHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Cysteine or derivatives
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Allyl sulfur compound
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Dialkylthioether
Organic nitrogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	0.45	ALOGPS
logP	1.12	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	1.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.05 m³·mol⁻¹	ChemAxon
Polarizability	20.87 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240543

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093738

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

152467

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-Acetyl-S-allylcysteine (NP0334527)

MOL for NP0334527 (N-Acetyl-S-allylcysteine)

3D MOL for NP0334527 (N-Acetyl-S-allylcysteine)

3D SDF for NP0334527 (N-Acetyl-S-allylcysteine)

3D-SDF for NP0334527 (N-Acetyl-S-allylcysteine)

PDB for NP0334527 (N-Acetyl-S-allylcysteine)

3D PDB for NP0334527 (N-Acetyl-S-allylcysteine)

SMILES for NP0334527 (N-Acetyl-S-allylcysteine)

INCHI for NP0334527 (N-Acetyl-S-allylcysteine)

Structure for NP0334527 (N-Acetyl-S-allylcysteine)

3D Structure for NP0334527 (N-Acetyl-S-allylcysteine)