4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid

C17H25NO2S — CID 63465674

IUPAC4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCSc1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C17H25NO2S/c1-3-10-18-17(2,16(19)20)9-11-21-15-8-7-13-5-4-6-14(13)12-15/h7-8,12,18H,3-6,9-11H2,1-2H3,(H,19,20)
InChIKeySQCIICUPNWMCTQ-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.50
Rot. Bonds8

About 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid

4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid (PubChem CID 63465674) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid
PubChem CID63465674
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCSc1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C17H25NO2S/c1-3-10-18-17(2,16(19)20)9-11-21-15-8-7-13-5-4-6-14(13)12-15/h7-8,12,18H,3-6,9-11H2,1-2H3,(H,19,20)
InChIKeySQCIICUPNWMCTQ-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
CID 62647548
4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(ethylamino)-2-methylbutan-1-ol
CID 64807072
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one
CID 104623542
ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate
CID 63034861
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103933570
5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one
CID 43425970
5-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-ethyl-2-(methylamino)pentan-1-ol
CID 106810962
[2-oxo-2-(propylamino)ethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596639
N-butan-2-yl-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
CID 60652410
5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63464597
2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid
CID 63918452
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid (CID 63465674) is 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid is CCCNC(C)(CCSc1ccc2c(c1)CCC2)C(=O)O.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid?
The InChIKey is SQCIICUPNWMCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-3-10-18-17(2,16(19)20)9-11-21-15-8-7-13-5-4-6-14(13)12-15/h7-8,12,18H,3-6,9-11H2,1-2H3,(H,19,20).
What are the key properties of 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid?
4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid has a molecular weight of 307.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 63465674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).