4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid

C12H22N2O3S — CID 107297600

IUPAC4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)NCC1CCSC1
InChIInChI=1S/C12H22N2O3S/c1-12(2,5-3-10(15)16)14-11(17)13-7-9-4-6-18-8-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyDMRMOXLBQZIZEW-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.68
Rot. Bonds6

About 4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid

4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 107297600) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
PubChem CID107297600
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)NCC1CCSC1
InChIInChI=1S/C12H22N2O3S/c1-12(2,5-3-10(15)16)14-11(17)13-7-9-4-6-18-8-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyDMRMOXLBQZIZEW-UHFFFAOYSA-N
XLogP1.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid (CID 107297600) is 4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid is CC(C)(CCC(=O)O)NC(=O)NCC1CCSC1.
What is the InChIKey of 4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is DMRMOXLBQZIZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-12(2,5-3-10(15)16)14-11(17)13-7-9-4-6-18-8-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 107297600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).