3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid

C23H21NO2S — CID 142094938

IUPAC3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid
SMILESCC(C)C(NSc1ccc(C#Cc2ccc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C23H21NO2S/c1-16(2)22(23(25)26)24-27-21-13-10-17(11-14-21)7-8-18-9-12-19-5-3-4-6-20(19)15-18/h3-6,9-16,22,24H,1-2H3,(H,25,26)
InChIKeyJKISHHCCYMRNPH-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.95
Rot. Bonds5

About 3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid

3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid (PubChem CID 142094938) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid
PubChem CID142094938
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid
SMILESCC(C)C(NSc1ccc(C#Cc2ccc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C23H21NO2S/c1-16(2)22(23(25)26)24-27-21-13-10-17(11-14-21)7-8-18-9-12-19-5-3-4-6-20(19)15-18/h3-6,9-16,22,24H,1-2H3,(H,25,26)
InChIKeyJKISHHCCYMRNPH-UHFFFAOYSA-N
XLogP4.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]acetamide
CID 66634823
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
2-(2-phenylethynyl)anthracene
CID 143875510
5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
CID 139949356
4-naphthalen-2-ylbut-3-ynoic acid
CID 162688593
acetaldehyde;2-(naphthalen-2-ylsulfanylamino)propanenitrile
CID 142927301
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
3-hydroxy-2-(naphthalene-2-carbonylamino)butanoic acid
CID 16777702
2-naphthalen-2-ylsulfanyl-1-phenylpropan-1-one
CID 43411864
methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate
CID 132537048
8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid
CID 139949341

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid (CID 142094938) is 3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid is CC(C)C(NSc1ccc(C#Cc2ccc3ccccc3c2)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid?
The InChIKey is JKISHHCCYMRNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-16(2)22(23(25)26)24-27-21-13-10-17(11-14-21)7-8-18-9-12-19-5-3-4-6-20(19)15-18/h3-6,9-16,22,24H,1-2H3,(H,25,26).
What are the key properties of 3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid?
3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid has a molecular weight of 375.49 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid is sourced from PubChem (CID 142094938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).