2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid

C14H25NO2S — CID 107755623

IUPAC2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid
SMILESCCCCCSCC(NC1CC1)(C(=O)O)C1CC1
InChIInChI=1S/C14H25NO2S/c1-2-3-4-9-18-10-14(13(16)17,11-5-6-11)15-12-7-8-12/h11-12,15H,2-10H2,1H3,(H,16,17)
InChIKeyXUAFIZQPAIWTQL-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.90
Rot. Bonds10

About 2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid

2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid (PubChem CID 107755623) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid
PubChem CID107755623
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid
SMILESCCCCCSCC(NC1CC1)(C(=O)O)C1CC1
InChIInChI=1S/C14H25NO2S/c1-2-3-4-9-18-10-14(13(16)17,11-5-6-11)15-12-7-8-12/h11-12,15H,2-10H2,1H3,(H,16,17)
InChIKeyXUAFIZQPAIWTQL-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
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

2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid
CID 63915701
2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid
CID 63915892
2-cyclopropyl-2-(methylamino)-3-pentylsulfanylpropanamide
CID 107755622
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
CID 63915507
methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63917639
3-butylsulfanyl-2-cyclopropyl-2-(ethylamino)propanamide
CID 63918024
2-cyclopropyl-2-(cyclopropylamino)-3-heptoxypropanamide
CID 63920728
2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol
CID 107764647
2-cyclopropyl-2-(cyclopropylamino)-3-[3-(2-methoxyethoxy)propoxy]propanoic acid
CID 103404934
ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate
CID 107755513
2-cyclopropyl-2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63919279
2-cyclopropyl-2-(cyclopropylamino)-3-[2-(3-methoxypropoxy)ethoxy]propanoic acid
CID 103180133

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid?
The IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid (CID 107755623) is 2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid is CCCCCSCC(NC1CC1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid?
The InChIKey is XUAFIZQPAIWTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-2-3-4-9-18-10-14(13(16)17,11-5-6-11)15-12-7-8-12/h11-12,15H,2-10H2,1H3,(H,16,17).
What are the key properties of 2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid?
2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid has a molecular weight of 271.43 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid is sourced from PubChem (CID 107755623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).