2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid

C12H21NO3S — CID 63915892

IUPAC2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid
SMILESCOCCSCC(NC1CC1)(C(=O)O)C1CC1
InChIInChI=1S/C12H21NO3S/c1-16-6-7-17-8-12(11(14)15,9-2-3-9)13-10-4-5-10/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyGSAFXIJSEPTRRF-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.35
Rot. Bonds9

About 2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid

2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid (PubChem CID 63915892) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid
PubChem CID63915892
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid
SMILESCOCCSCC(NC1CC1)(C(=O)O)C1CC1
InChIInChI=1S/C12H21NO3S/c1-16-6-7-17-8-12(11(14)15,9-2-3-9)13-10-4-5-10/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyGSAFXIJSEPTRRF-UHFFFAOYSA-N
XLogP1.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-pentylsulfanylpropanoic acid
CID 107755623
2-cyclopropyl-2-(cyclopropylamino)-3-[3-(2-methoxyethoxy)propoxy]propanoic acid
CID 103404934
2-cyclopropyl-2-(cyclopropylamino)-3-[2-(3-methoxypropoxy)ethoxy]propanoic acid
CID 103180133
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
CID 63915507
2-cyclopropyl-3-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)propanamide
CID 63918417
ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
CID 63915893
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate
CID 63921067
2-cyclopropyl-2-(cyclopropylamino)-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanoic acid
CID 64583342
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate
CID 79327118
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate
CID 63921066
2-cyclopropyl-2-(cyclopropylamino)-3-pyridin-2-ylsulfanylpropanoic acid
CID 63917868

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid (CID 63915892) is 2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid is COCCSCC(NC1CC1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid?
The InChIKey is GSAFXIJSEPTRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-16-6-7-17-8-12(11(14)15,9-2-3-9)13-10-4-5-10/h9-10,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid?
2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid is sourced from PubChem (CID 63915892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).