3-[cyclopropyl(thian-3-yl)amino]propanoic acid

C11H19NO2S — CID 65055175

IUPAC3-[cyclopropyl(thian-3-yl)amino]propanoic acid
SMILESO=C(O)CCN(C1CC1)C1CCCSC1
InChIInChI=1S/C11H19NO2S/c13-11(14)5-6-12(9-3-4-9)10-2-1-7-15-8-10/h9-10H,1-8H2,(H,13,14)
InChIKeyAXXGFDILLIJFFV-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.82
Rot. Bonds5

About 3-[cyclopropyl(thian-3-yl)amino]propanoic acid

3-[cyclopropyl(thian-3-yl)amino]propanoic acid (PubChem CID 65055175) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 3-[cyclopropyl(thian-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(thian-3-yl)amino]propanoic acid
PubChem CID65055175
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name3-[cyclopropyl(thian-3-yl)amino]propanoic acid
SMILESO=C(O)CCN(C1CC1)C1CCCSC1
InChIInChI=1S/C11H19NO2S/c13-11(14)5-6-12(9-3-4-9)10-2-1-7-15-8-10/h9-10H,1-8H2,(H,13,14)
InChIKeyAXXGFDILLIJFFV-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(thian-3-yl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl(thian-3-yl)amino]propanoic acid (CID 65055175) is 3-[cyclopropyl(thian-3-yl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl(thian-3-yl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl(thian-3-yl)amino]propanoic acid is O=C(O)CCN(C1CC1)C1CCCSC1.
What is the InChIKey of 3-[cyclopropyl(thian-3-yl)amino]propanoic acid?
The InChIKey is AXXGFDILLIJFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c13-11(14)5-6-12(9-3-4-9)10-2-1-7-15-8-10/h9-10H,1-8H2,(H,13,14).
What are the key properties of 3-[cyclopropyl(thian-3-yl)amino]propanoic acid?
3-[cyclopropyl(thian-3-yl)amino]propanoic acid has a molecular weight of 229.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(thian-3-yl)amino]propanoic acid is sourced from PubChem (CID 65055175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).