2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid

C12H22N2O3S — CID 113364259

IUPAC2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid
SMILESCCCC(C)(NC(=O)NC1CCCSC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-3-6-12(2,10(15)16)14-11(17)13-9-5-4-7-18-8-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyXBOCANRSBMFIMG-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.82
Rot. Bonds5

About 2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid

2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid (PubChem CID 113364259) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid
PubChem CID113364259
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid
SMILESCCCC(C)(NC(=O)NC1CCCSC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-3-6-12(2,10(15)16)14-11(17)13-9-5-4-7-18-8-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyXBOCANRSBMFIMG-UHFFFAOYSA-N
XLogP1.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid (CID 113364259) is 2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid is CCCC(C)(NC(=O)NC1CCCSC1)C(=O)O.
What is the InChIKey of 2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid?
The InChIKey is XBOCANRSBMFIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-6-12(2,10(15)16)14-11(17)13-9-5-4-7-18-8-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid?
2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 113364259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).