4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid

C14H25NO2S — CID 63120175

IUPAC4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid
SMILESCC(CCSCC1CCCC1)(NC1CC1)C(=O)O
InChIInChI=1S/C14H25NO2S/c1-14(13(16)17,15-12-6-7-12)8-9-18-10-11-4-2-3-5-11/h11-12,15H,2-10H2,1H3,(H,16,17)
InChIKeyUVOBHLKTILHZOE-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.90
Rot. Bonds8

About 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid

4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid (PubChem CID 63120175) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid
PubChem CID63120175
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid
SMILESCC(CCSCC1CCCC1)(NC1CC1)C(=O)O
InChIInChI=1S/C14H25NO2S/c1-14(13(16)17,15-12-6-7-12)8-9-18-10-11-4-2-3-5-11/h11-12,15H,2-10H2,1H3,(H,16,17)
InChIKeyUVOBHLKTILHZOE-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.90
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

4-[cyclopentylmethyl(methyl)amino]-2-(cyclopropylamino)-2-methylbutanoic acid
CID 55249059
6-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylhexanoic acid
CID 63115953
6-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylhexan-1-ol
CID 64806770
2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoic acid
CID 62721377
3-(2-cyclobutylethoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 106204568
2-(cyclobutylamino)-2,5-dimethylhexanoic acid
CID 115001848
4-(cyclopentylmethylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol
CID 64807185
2-(cyclobutylamino)-2-methylbutanoic acid
CID 82239300
6-[cyclobutylmethyl(ethyl)amino]-2-(cyclopropylamino)-2-methylhexanoic acid
CID 107401160
4-(cyclohexylmethoxy)-2-(cyclopropylamino)-2-methylpentanoic acid
CID 64719807
3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile
CID 63120172
4-cyclohexylsulfanyl-2-(cyclopropylamino)-2-methylpentanoic acid
CID 64711886

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid (CID 63120175) is 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid is CC(CCSCC1CCCC1)(NC1CC1)C(=O)O.
What is the InChIKey of 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid?
The InChIKey is UVOBHLKTILHZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-14(13(16)17,15-12-6-7-12)8-9-18-10-11-4-2-3-5-11/h11-12,15H,2-10H2,1H3,(H,16,17).
What are the key properties of 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid?
4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid has a molecular weight of 271.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid is sourced from PubChem (CID 63120175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).