2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid

C11H19NO3S — CID 79266759

IUPAC2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)C1CCSC1
InChIInChI=1S/C11H19NO3S/c1-11(2,3)12(6-9(13)14)10(15)8-4-5-16-7-8/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyQCVYONYQMASNOP-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.45
Rot. Bonds3

About 2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid

2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid (PubChem CID 79266759) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid
PubChem CID79266759
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)C1CCSC1
InChIInChI=1S/C11H19NO3S/c1-11(2,3)12(6-9(13)14)10(15)8-4-5-16-7-8/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyQCVYONYQMASNOP-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid (CID 79266759) is 2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)C1CCSC1.
What is the InChIKey of 2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid?
The InChIKey is QCVYONYQMASNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(2,3)12(6-9(13)14)10(15)8-4-5-16-7-8/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid?
2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid has a molecular weight of 245.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 79266759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).