2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid

C18H22O2S — CID 23212908

IUPAC2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)(C)SCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H22O2S/c1-18(2,3)21-12-15(17(19)20)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10,15H,11-12H2,1-3H3,(H,19,20)
InChIKeyLMVQSTVUSLXPHG-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.61
Rot. Bonds5

About 2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid

2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid (PubChem CID 23212908) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
PubChem CID23212908
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)(C)SCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H22O2S/c1-18(2,3)21-12-15(17(19)20)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10,15H,11-12H2,1-3H3,(H,19,20)
InChIKeyLMVQSTVUSLXPHG-UHFFFAOYSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
2-(naphthalen-1-ylmethyl)-5-phenylpentanoic acid
CID 14600094
2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245534
2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245630
3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoic acid
CID 169444867
(2R)-4-cyano-2-(naphthalen-1-ylmethyl)butanoic acid
CID 18611834
2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245517
2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid
CID 67597873
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
propan-2-yl (2R)-2-benzyl-3-naphthalen-1-ylpropanoate
CID 24773275
(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate
CID 29061426
2-(naphthalen-1-ylmethyl)-3-pyridin-3-ylpropanoic acid
CID 14252647

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid (CID 23212908) is 2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid is CC(C)(C)SCC(Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid?
The InChIKey is LMVQSTVUSLXPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-18(2,3)21-12-15(17(19)20)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10,15H,11-12H2,1-3H3,(H,19,20).
What are the key properties of 2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid?
2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid has a molecular weight of 302.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 23212908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).