3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid

C11H20N2O3S — CID 80586554

IUPAC3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)NCC1CCCS1
InChIInChI=1S/C11H20N2O3S/c1-2-13(6-5-10(14)15)11(16)12-8-9-4-3-7-17-9/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyFSCPAZVYEMJDCQ-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.39
Rot. Bonds6

About 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid

3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid (PubChem CID 80586554) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid
PubChem CID80586554
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)NCC1CCCS1
InChIInChI=1S/C11H20N2O3S/c1-2-13(6-5-10(14)15)11(16)12-8-9-4-3-7-17-9/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyFSCPAZVYEMJDCQ-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid (CID 80586554) is 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)NCC1CCCS1.
What is the InChIKey of 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid?
The InChIKey is FSCPAZVYEMJDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-2-13(6-5-10(14)15)11(16)12-8-9-4-3-7-17-9/h9H,2-8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid?
3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid has a molecular weight of 260.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 80586554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).