NP-MRD: Showing NP-Card for Sulforaphane-N-acetyl-cysteine (NP0334542)

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Record Information

Version

2.0

Created at

2024-09-10 00:06:47 UTC

Updated at

2024-09-10 00:06:47 UTC

NP-MRD ID

NP0334542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sulforaphane-N-acetyl-cysteine

Description

NULL

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310111918532D          

 21 20  0  0  1  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  4  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  5  1  4  0  0  0
 12 11  2  0  0  0  0
 13  8  2  0  0  0  0
  9 13  1  6  0  0  0
 14  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  7  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20  6  1  0  0  0  0
 20 17  2  0  0  0  0
  9 21  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](CSC(S)=NCCCCS(C)=O)(N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)/t9-,20?/m0/s1

> <INCHI_KEY>
IIHBKTCHILXGOT-KMYGYIBBSA-N

> <FORMULA>
C11H20N2O4S3

> <MOLECULAR_WEIGHT>
340.47

> <EXACT_MASS>
340.058520654

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.33281631721495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
-0.7241940453507215

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.720968835810532

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.571027575839541

> <JCHEM_PKA_STRONGEST_BASIC>
4.520823636973895

> <JCHEM_POLAR_SURFACE_AREA>
99.32

> <JCHEM_REFRACTIVITY>
86.11760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}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       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0       5.335  -3.080   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0       8.002  -3.080   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   21  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   20                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   12                                                       
CONECT    6    4   20                                                       
CONECT    7    9   19                                                       
CONECT    8    1   13   14                                                  
CONECT    9    7   10   13   21                                             
CONECT   10    9   15   16                                                  
CONECT   11   12   18   19                                                  
CONECT   12    5   11                                                       
CONECT   13    8    9                                                       
CONECT   14    8                                                            
CONECT   15   10                                                            
CONECT   16   10                                                            
CONECT   17   20                                                            
CONECT   18   11                                                            
CONECT   19    7   11                                                       
CONECT   20    2    6   17                                                  
CONECT   21    9                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Value	Source
Sulphoraphane-N-acetyl-cysteine	Generator
D,L-Sulphoraphane N-acetyl-L-cysteine	Generator

Chemical Formula

C₁₁H₂₀N₂O₄S₃

Average Mass

340.4700 Da

Monoisotopic Mass

340.05852 Da

IUPAC Name

(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

Traditional Name

(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CSC(S)=NCCCCS(C)=O)(N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)/t9-,20?/m0/s1

InChI Key

IIHBKTCHILXGOT-KMYGYIBBSA-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
Fatty acid
Dithiocarbamic acid ester
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Sulfoxide
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfinyl compound
Sulfenyl compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
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	1.06	ALOGPS
logP	-0.72	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	4.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.32 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	86.12 m³·mol⁻¹	ChemAxon
Polarizability	35.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240561

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093760

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

71772353

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sulforaphane-N-acetyl-cysteine (NP0334542)

MOL for NP0334542 (Sulforaphane-N-acetyl-cysteine)

3D MOL for NP0334542 (Sulforaphane-N-acetyl-cysteine)

3D SDF for NP0334542 (Sulforaphane-N-acetyl-cysteine)

3D-SDF for NP0334542 (Sulforaphane-N-acetyl-cysteine)

PDB for NP0334542 (Sulforaphane-N-acetyl-cysteine)

3D PDB for NP0334542 (Sulforaphane-N-acetyl-cysteine)

SMILES for NP0334542 (Sulforaphane-N-acetyl-cysteine)

INCHI for NP0334542 (Sulforaphane-N-acetyl-cysteine)

Structure for NP0334542 (Sulforaphane-N-acetyl-cysteine)

3D Structure for NP0334542 (Sulforaphane-N-acetyl-cysteine)