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

C12H22N2O3S — CID 80586606

IUPAC3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCC1CCCS1
InChIInChI=1S/C12H22N2O3S/c1-3-14(8-9(2)11(15)16)12(17)13-7-10-5-4-6-18-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyRUVRJQCPMJFONO-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.63
Rot. Bonds6

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

3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid (PubChem CID 80586606) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
PubChem CID80586606
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCC1CCCS1
InChIInChI=1S/C12H22N2O3S/c1-3-14(8-9(2)11(15)16)12(17)13-7-10-5-4-6-18-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyRUVRJQCPMJFONO-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.63
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]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid (CID 80586606) is 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCC1CCCS1.
What is the InChIKey of 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
The InChIKey is RUVRJQCPMJFONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-14(8-9(2)11(15)16)12(17)13-7-10-5-4-6-18-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.63, 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]-2-methylpropanoic acid is sourced from PubChem (CID 80586606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).