(2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid

C18H20O6S — CID 70041242

IUPAC(2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid
SMILESCC(=O)OCCS(=O)(=O)CC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H20O6S/c1-13(19)24-9-10-25(22,23)12-16(18(20)21)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,16H,9-12H2,1H3,(H,20,21)
InChIKeyQJOWRDQMCRYGKM-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.06
Rot. Bonds8

About (2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid

(2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid (PubChem CID 70041242) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is (2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid
PubChem CID70041242
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Name(2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid
SMILESCC(=O)OCCS(=O)(=O)CC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H20O6S/c1-13(19)24-9-10-25(22,23)12-16(18(20)21)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,16H,9-12H2,1H3,(H,20,21)
InChIKeyQJOWRDQMCRYGKM-UHFFFAOYSA-N
XLogP2.06
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
2-naphthalen-1-ylethyl acetate
CID 592920
tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041703
propan-2-yl (2R)-2-benzyl-3-naphthalen-1-ylpropanoate
CID 24773275
2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
CID 23212908
(2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid
CID 10091476
acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate
CID 139612906
2-naphthalen-1-ylethanol;2-naphthalen-1-ylethyl acetate
CID 158105320
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
2-(naphthalen-1-ylmethyl)-5-phenylpentanoic acid
CID 14600094
(2S)-3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
CID 67206691
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of (2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid (CID 70041242) is (2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid is CC(=O)OCCS(=O)(=O)CC(Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid?
The InChIKey is QJOWRDQMCRYGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S/c1-13(19)24-9-10-25(22,23)12-16(18(20)21)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,16H,9-12H2,1H3,(H,20,21).
What are the key properties of (2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid?
(2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid has a molecular weight of 364.42 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 70041242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).