(2S)-3-naphthalen-1-yl-2-propoxypropanoic acid

C16H18O3 — CID 100531857

IUPAC(2S)-3-naphthalen-1-yl-2-propoxypropanoic acid
SMILESCCCO[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C16H18O3/c1-2-10-19-15(16(17)18)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15H,2,10-11H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyWBVFUAZUKVBMQU-HNNXBMFYSA-N
MW258.32 g/mol
LogP3.26
Rot. Bonds6

About (2S)-3-naphthalen-1-yl-2-propoxypropanoic acid

(2S)-3-naphthalen-1-yl-2-propoxypropanoic acid (PubChem CID 100531857) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-3-naphthalen-1-yl-2-propoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-naphthalen-1-yl-2-propoxypropanoic acid
PubChem CID100531857
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(2S)-3-naphthalen-1-yl-2-propoxypropanoic acid
SMILESCCCO[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C16H18O3/c1-2-10-19-15(16(17)18)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15H,2,10-11H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyWBVFUAZUKVBMQU-HNNXBMFYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylpropoxy)-3-naphthalen-1-ylpropanoic acid
CID 133245285
3-(2-fluorophenyl)-2-propoxypropanoic acid
CID 133245291
(2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid
CID 70357471
(2R)-2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 100531748
2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 133150211
ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate
CID 10334298
(2R)-3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 100534108
3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 133240512
(2S)-3-(2-ethoxyphenyl)-2-naphthalen-1-yloxypropanoic acid
CID 100543843
(2S)-2-(naphthalen-1-ylmethoxy)propanoic acid
CID 104876043
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid
CID 100550485
(2S)-3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
CID 67206691

Frequently Asked Questions

What is the IUPAC name of (2S)-3-naphthalen-1-yl-2-propoxypropanoic acid?
The IUPAC name of (2S)-3-naphthalen-1-yl-2-propoxypropanoic acid (CID 100531857) is (2S)-3-naphthalen-1-yl-2-propoxypropanoic acid.
What is the SMILES notation for (2S)-3-naphthalen-1-yl-2-propoxypropanoic acid?
The canonical SMILES for (2S)-3-naphthalen-1-yl-2-propoxypropanoic acid is CCCO[C@@H](Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-naphthalen-1-yl-2-propoxypropanoic acid?
The InChIKey is WBVFUAZUKVBMQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18O3/c1-2-10-19-15(16(17)18)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15H,2,10-11H2,1H3,(H,17,18)/t15-/m0/s1.
What are the key properties of (2S)-3-naphthalen-1-yl-2-propoxypropanoic acid?
(2S)-3-naphthalen-1-yl-2-propoxypropanoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-naphthalen-1-yl-2-propoxypropanoic acid is sourced from PubChem (CID 100531857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).