2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid

C11H21NO4S — CID 79269055

IUPAC2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO4S/c1-11(2,3)12(8-10(13)14)9-4-6-17(15,16)7-5-9/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyUWVFAKSOTDEHFD-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.75
Rot. Bonds3

About 2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid

2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid (PubChem CID 79269055) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid
PubChem CID79269055
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO4S/c1-11(2,3)12(8-10(13)14)9-4-6-17(15,16)7-5-9/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyUWVFAKSOTDEHFD-UHFFFAOYSA-N
XLogP0.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[tert-butyl(cyclopentyl)amino]acetic acid
CID 79268396
2-[(1,1-dioxothian-4-yl)-ethylamino]-2-methylpropanoic acid
CID 65062009
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266190
2-[tert-butyl(thian-3-yl)amino]acetic acid
CID 79269334
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125
2-[tert-butyl-(1,1-dioxothiolan-3-yl)amino]ethanol
CID 59691476
2-[(3-amino-2,2,3-trimethylbutanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65269730
2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid
CID 79268341
2-[(1,1-dioxothiolan-3-yl)-(1-methylpiperidin-4-yl)amino]acetic acid
CID 65059016
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid
CID 61187496

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid (CID 79269055) is 2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid?
The InChIKey is UWVFAKSOTDEHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-11(2,3)12(8-10(13)14)9-4-6-17(15,16)7-5-9/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid?
2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid has a molecular weight of 263.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid is sourced from PubChem (CID 79269055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).