4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid

C11H20N2O3S — CID 43297004

IUPAC4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N(C)C1CCSC1
InChIInChI=1S/C11H20N2O3S/c1-12(6-3-4-10(14)15)11(16)13(2)9-5-7-17-8-9/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyKEHHLSIXAQZTFE-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.34
Rot. Bonds5

About 4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid

4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid (PubChem CID 43297004) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
PubChem CID43297004
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N(C)C1CCSC1
InChIInChI=1S/C11H20N2O3S/c1-12(6-3-4-10(14)15)11(16)13(2)9-5-7-17-8-9/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyKEHHLSIXAQZTFE-UHFFFAOYSA-N
XLogP1.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid (CID 43297004) is 4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)N(C)C1CCSC1.
What is the InChIKey of 4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid?
The InChIKey is KEHHLSIXAQZTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-12(6-3-4-10(14)15)11(16)13(2)9-5-7-17-8-9/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid?
4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid has a molecular weight of 260.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 43297004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).