2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid

C12H22N2O3S — CID 107297379

IUPAC2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)NCC1CCSC1
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)14(7-10(15)16)11(17)13-6-9-4-5-18-8-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyZAXLTRQOAOMNQF-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.63
Rot. Bonds4

About 2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid

2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid (PubChem CID 107297379) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid
PubChem CID107297379
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)NCC1CCSC1
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)14(7-10(15)16)11(17)13-6-9-4-5-18-8-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyZAXLTRQOAOMNQF-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[tert-butyl(cyclobutylmethylcarbamoyl)amino]acetic acid
CID 79257496
2-methyl-2-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
CID 107297567
2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid
CID 107297593
1-ethyl-1-methyl-3-(thiolan-3-ylmethyl)urea
CID 107295561
2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid
CID 79266759
3-amino-3-methyl-N-(thiolan-3-ylmethyl)butanamide
CID 107296097
2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
CID 107297462
4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297600
2-[tert-butyl-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]amino]acetic acid
CID 79350936
3-[ethyl(thiolan-3-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 107297478
3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506
2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid
CID 107439301

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid (CID 107297379) is 2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)NCC1CCSC1.
What is the InChIKey of 2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid?
The InChIKey is ZAXLTRQOAOMNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-12(2,3)14(7-10(15)16)11(17)13-6-9-4-5-18-8-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid?
2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid has a molecular weight of 274.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 107297379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).