(2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid

C17H18O3S — CID 129383502

IUPAC(2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid
SMILESCC(=O)SC[C@@H](C(=O)O)[C@H](C)c1ccc2ccccc2c1
InChIInChI=1S/C17H18O3S/c1-11(16(17(19)20)10-21-12(2)18)14-8-7-13-5-3-4-6-15(13)9-14/h3-9,11,16H,10H2,1-2H3,(H,19,20)/t11-,16-/m1/s1
InChIKeyVFABKFPGWMWHHY-BDJLRTHQSA-N
MW302.40 g/mol
LogP3.92
Rot. Bonds5

About (2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid

(2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid (PubChem CID 129383502) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is (2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid
PubChem CID129383502
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name(2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid
SMILESCC(=O)SC[C@@H](C(=O)O)[C@H](C)c1ccc2ccccc2c1
InChIInChI=1S/C17H18O3S/c1-11(16(17(19)20)10-21-12(2)18)14-8-7-13-5-3-4-6-15(13)9-14/h3-9,11,16H,10H2,1-2H3,(H,19,20)/t11-,16-/m1/s1
InChIKeyVFABKFPGWMWHHY-BDJLRTHQSA-N
XLogP3.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-naphthalen-2-ylpentanoic acid
CID 54477032
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
2-naphthalen-2-ylbutanoic acid
CID 27266
(2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid
CID 54019285
3-hydroxy-2-methyl-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 12012921
dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate
CID 101238561
S-(2-hydroxy-2-phenylethyl) ethanethioate
CID 54671680
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
[(1R)-1-naphthalen-2-ylpropyl] acetate
CID 58079221
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
3-amino-3-methyl-2-naphthalen-2-ylbutanoic acid;hydrochloride
CID 70202945

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid?
The IUPAC name of (2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid (CID 129383502) is (2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid.
What is the SMILES notation for (2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid?
The canonical SMILES for (2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid is CC(=O)SC[C@@H](C(=O)O)[C@H](C)c1ccc2ccccc2c1.
What is the InChIKey of (2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid?
The InChIKey is VFABKFPGWMWHHY-BDJLRTHQSA-N. The full InChI is InChI=1S/C17H18O3S/c1-11(16(17(19)20)10-21-12(2)18)14-8-7-13-5-3-4-6-15(13)9-14/h3-9,11,16H,10H2,1-2H3,(H,19,20)/t11-,16-/m1/s1.
What are the key properties of (2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid?
(2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid has a molecular weight of 302.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid is sourced from PubChem (CID 129383502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).