3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid

C11H20N2O3S — CID 80586461

IUPAC3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCC1CCCS1
InChIInChI=1S/C11H20N2O3S/c1-11(2,6-9(14)15)13-10(16)12-7-8-4-3-5-17-8/h8H,3-7H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyZLUZZOSAIHYMMU-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.43
Rot. Bonds5

About 3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid

3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 80586461) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID80586461
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCC1CCCS1
InChIInChI=1S/C11H20N2O3S/c1-11(2,6-9(14)15)13-10(16)12-7-8-4-3-5-17-8/h8H,3-7H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyZLUZZOSAIHYMMU-UHFFFAOYSA-N
XLogP1.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 80612988
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
3-methyl-3-[(1-methylpiperidin-4-yl)methylcarbamoylamino]butanoic acid
CID 64701673
1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea
CID 99717523
3-(cyclobutylcarbamoylamino)-3-methylbutanoic acid
CID 64700127
3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
CID 64701436
2,3-dimethyl-4-oxo-4-(thiolan-2-ylmethylamino)but-2-enoic acid
CID 80585227
4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
CID 80586596
2-methoxy-3-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
CID 106110354
2-(methylamino)-N-(thiolan-2-ylmethyl)acetamide
CID 80584517
tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate
CID 97052799
2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81311171

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid (CID 80586461) is 3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid is CC(C)(CC(=O)O)NC(=O)NCC1CCCS1.
What is the InChIKey of 3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is ZLUZZOSAIHYMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-11(2,6-9(14)15)13-10(16)12-7-8-4-3-5-17-8/h8H,3-7H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid?
3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 260.36 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 80586461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).