3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid

C16H17NO3S — CID 119233131

IUPAC3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C16H17NO3S/c1-17(9-8-16(19)20)15(18)11-21-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9,11H2,1H3,(H,19,20)
InChIKeyWHKDAJXYMQOXKV-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.87
Rot. Bonds6

About 3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid

3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid (PubChem CID 119233131) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid
PubChem CID119233131
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C16H17NO3S/c1-17(9-8-16(19)20)15(18)11-21-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9,11H2,1H3,(H,19,20)
InChIKeyWHKDAJXYMQOXKV-UHFFFAOYSA-N
XLogP2.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid
CID 119228669
N-[(2-chlorophenyl)methyl]-N-methyl-2-naphthalen-2-ylsulfanylacetamide
CID 7535734
4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240383
3-[methyl(2-naphthalen-2-ylpropanoyl)amino]propanoic acid
CID 119362623
N-(2-chlorophenyl)-2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]acetamide
CID 9409895
2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 7478627
2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 7780066
3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid
CID 119232616
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-naphthalen-2-ylsulfanylacetamide
CID 7965506
5-[(2-naphthalen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 119235112
N-(2,5-dimethylphenyl)-2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]acetamide
CID 9041125
3-[methyl-(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 60989846

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid (CID 119233131) is 3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)CSc1ccc2ccccc2c1.
What is the InChIKey of 3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid?
The InChIKey is WHKDAJXYMQOXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-17(9-8-16(19)20)15(18)11-21-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid?
3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid has a molecular weight of 303.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 119233131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).