2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid

C9H15NO3S — CID 79326126

IUPAC2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid
SMILESO=C(O)C(CSC1COC1)NC1CC1
InChIInChI=1S/C9H15NO3S/c11-9(12)8(10-6-1-2-6)5-14-7-3-13-4-7/h6-8,10H,1-5H2,(H,11,12)
InChIKeyLZMFPUKUMWKIMD-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.32
Rot. Bonds6

About 2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid

2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid (PubChem CID 79326126) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid
PubChem CID79326126
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid
SMILESO=C(O)C(CSC1COC1)NC1CC1
InChIInChI=1S/C9H15NO3S/c11-9(12)8(10-6-1-2-6)5-14-7-3-13-4-7/h6-8,10H,1-5H2,(H,11,12)
InChIKeyLZMFPUKUMWKIMD-UHFFFAOYSA-N
XLogP0.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid (CID 79326126) is 2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid is O=C(O)C(CSC1COC1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid?
The InChIKey is LZMFPUKUMWKIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c11-9(12)8(10-6-1-2-6)5-14-7-3-13-4-7/h6-8,10H,1-5H2,(H,11,12).
What are the key properties of 2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid?
2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoic acid is sourced from PubChem (CID 79326126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).