3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid

C20H21NO2S — CID 143118886

IUPAC3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid
SMILESCc1csc(CN(CCC(=O)O)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C20H21NO2S/c1-15-10-19(24-14-15)13-21(9-8-20(22)23)12-16-6-7-17-4-2-3-5-18(17)11-16/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,22,23)
InChIKeyWQHWMRDIZBBSSM-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.69
Rot. Bonds7

About 3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid

3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid (PubChem CID 143118886) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid
PubChem CID143118886
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid
SMILESCc1csc(CN(CCC(=O)O)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C20H21NO2S/c1-15-10-19(24-14-15)13-21(9-8-20(22)23)12-16-6-7-17-4-2-3-5-18(17)11-16/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,22,23)
InChIKeyWQHWMRDIZBBSSM-UHFFFAOYSA-N
XLogP4.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azane;3-(dibenzylamino)propanoic acid
CID 162310692
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3-(2-naphthalen-2-ylethylamino)propanoic acid
CID 115218333
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid
CID 23121570
3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid
CID 59520167
3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid
CID 174496687
N-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]butanamide
CID 58982133
[naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid
CID 20776509
3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
CID 23856943
3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid
CID 82327861
2-[butyl(naphthalen-2-ylmethyl)amino]-N-(2-methylphenyl)acetamide
CID 156786205

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid (CID 143118886) is 3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid is Cc1csc(CN(CCC(=O)O)Cc2ccc3ccccc3c2)c1.
What is the InChIKey of 3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid?
The InChIKey is WQHWMRDIZBBSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-15-10-19(24-14-15)13-21(9-8-20(22)23)12-16-6-7-17-4-2-3-5-18(17)11-16/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,22,23).
What are the key properties of 3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid?
3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid has a molecular weight of 339.46 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylthiophen-2-yl)methyl-(naphthalen-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 143118886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).