6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid

C15H27NO2S — CID 63115953

IUPAC6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid
SMILESCC(CCCCSC1CCCC1)(NC1CC1)C(=O)O
InChIInChI=1S/C15H27NO2S/c1-15(14(17)18,16-12-8-9-12)10-4-5-11-19-13-6-2-3-7-13/h12-13,16H,2-11H2,1H3,(H,17,18)
InChIKeyKZNUNJFNNICXDV-UHFFFAOYSA-N
MW285.45 g/mol
LogP3.43
Rot. Bonds9

About 6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid

6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid (PubChem CID 63115953) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid.

Molecular Properties

Compound Name6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid
PubChem CID63115953
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid
SMILESCC(CCCCSC1CCCC1)(NC1CC1)C(=O)O
InChIInChI=1S/C15H27NO2S/c1-15(14(17)18,16-12-8-9-12)10-4-5-11-19-13-6-2-3-7-13/h12-13,16H,2-11H2,1H3,(H,17,18)
InChIKeyKZNUNJFNNICXDV-UHFFFAOYSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoic acid
CID 62721377
4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid
CID 63120175
2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid
CID 63466029
5-cyclohexylsulfanyl-2-(cyclopropylamino)-2-methylpentan-1-ol
CID 64808099
2-(cyclopropylamino)-6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylhexanoic acid
CID 104968645
2-(ethylamino)-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid
CID 62720486
ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate
CID 79326458
2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid
CID 106924995
2-(cyclopropylamino)-2-methyl-5-(oxetan-3-ylsulfanyl)pentanamide
CID 79326236
methyl 3-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylpropanoate
CID 63115951
4-cyclohexylsulfanyl-2-(cyclopropylamino)-2-methylpentanoic acid
CID 64711886
2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
CID 62268221

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid?
The IUPAC name of 6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid (CID 63115953) is 6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid.
What is the SMILES notation for 6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid?
The canonical SMILES for 6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid is CC(CCCCSC1CCCC1)(NC1CC1)C(=O)O.
What is the InChIKey of 6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid?
The InChIKey is KZNUNJFNNICXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-15(14(17)18,16-12-8-9-12)10-4-5-11-19-13-6-2-3-7-13/h12-13,16H,2-11H2,1H3,(H,17,18).
What are the key properties of 6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid?
6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid has a molecular weight of 285.45 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid is sourced from PubChem (CID 63115953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).