2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid

C11H20N2O3S — CID 107297462

IUPAC2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NCC1CCSC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-8(10(14)15)6-13(2)11(16)12-5-9-3-4-17-7-9/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyXHALPPSBVGNAEY-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.10
Rot. Bonds5

About 2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid

2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid (PubChem CID 107297462) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
PubChem CID107297462
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NCC1CCSC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-8(10(14)15)6-13(2)11(16)12-5-9-3-4-17-7-9/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyXHALPPSBVGNAEY-UHFFFAOYSA-N
XLogP1.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 107297478
1-ethyl-1-methyl-3-(thiolan-3-ylmethyl)urea
CID 107295561
2-methyl-3-[methyl(thiolan-3-ylcarbamoyl)amino]propanoic acid
CID 103064184
2-methyl-2-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
CID 107297567
2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107297388
2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide
CID 107295512
2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid
CID 107297379
2-methyl-3-[methyl-[(2-propan-2-yloxolan-3-yl)methylcarbamoyl]amino]propanoic acid
CID 122005193
1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543
2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid
CID 110837236
(2S)-2-amino-4-methyl-N-(thiolan-3-ylmethyl)pentanamide
CID 107296003
3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122010962

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid (CID 107297462) is 2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid is CC(CN(C)C(=O)NCC1CCSC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid?
The InChIKey is XHALPPSBVGNAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-8(10(14)15)6-13(2)11(16)12-5-9-3-4-17-7-9/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid?
2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid has a molecular weight of 260.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 107297462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).