3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid

C12H22N2O3S — CID 107297478

IUPAC3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCC1CCSC1
InChIInChI=1S/C12H22N2O3S/c1-3-14(7-9(2)11(15)16)12(17)13-6-10-4-5-18-8-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyOAXIWPGSGHIPMJ-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.49
Rot. Bonds6

About 3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid

3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid (PubChem CID 107297478) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
PubChem CID107297478
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCC1CCSC1
InChIInChI=1S/C12H22N2O3S/c1-3-14(7-9(2)11(15)16)12(17)13-6-10-4-5-18-8-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyOAXIWPGSGHIPMJ-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
CID 107297462
3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 80586606
1-ethyl-1-methyl-3-(thiolan-3-ylmethyl)urea
CID 107295561
3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 80612503
2-(thiolan-3-ylmethylamino)butanoic acid
CID 107295403
3-[ethyl(3-methylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852278
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
3-[ethyl-[(4-methylmorpholin-2-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 79070954
2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid
CID 107297379
2-methyl-2-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
CID 107297567
2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107297388
1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid (CID 107297478) is 3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCC1CCSC1.
What is the InChIKey of 3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
The InChIKey is OAXIWPGSGHIPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-14(7-9(2)11(15)16)12(17)13-6-10-4-5-18-8-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid?
3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 107297478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).