2-[tert-butyl(thian-3-yl)amino]acetic acid

C11H21NO2S — CID 79269334

IUPAC2-[tert-butyl(thian-3-yl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C1CCCSC1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)12(7-10(13)14)9-5-4-6-15-8-9/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyCEGPDTVINVKSTD-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.07
Rot. Bonds3

About 2-[tert-butyl(thian-3-yl)amino]acetic acid

2-[tert-butyl(thian-3-yl)amino]acetic acid (PubChem CID 79269334) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-[tert-butyl(thian-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl(thian-3-yl)amino]acetic acid
PubChem CID79269334
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-[tert-butyl(thian-3-yl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C1CCCSC1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)12(7-10(13)14)9-5-4-6-15-8-9/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyCEGPDTVINVKSTD-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[tert-butyl(cyclopentyl)amino]acetic acid
CID 79268396
2-[tert-butyl(thiolane-3-carbonyl)amino]acetic acid
CID 79266759
2-[2-methoxyethyl(thian-3-yl)amino]acetic acid
CID 65067453
2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid
CID 79269055
4-[methyl(thian-3-yl)amino]butanoic acid
CID 65068282
3-[methyl(thian-3-yl)amino]butanoic acid
CID 110838575
2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265952
3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid
CID 65062096
2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid
CID 79268341
2-[cyclopropyl-[methyl(thiolan-3-yl)carbamoyl]amino]acetic acid
CID 54978899
2-[tert-butyl-[cyclopentyl(methyl)carbamoyl]amino]acetic acid
CID 79256990
2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid
CID 107297379

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(thian-3-yl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl(thian-3-yl)amino]acetic acid (CID 79269334) is 2-[tert-butyl(thian-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl(thian-3-yl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl(thian-3-yl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C1CCCSC1.
What is the InChIKey of 2-[tert-butyl(thian-3-yl)amino]acetic acid?
The InChIKey is CEGPDTVINVKSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-11(2,3)12(7-10(13)14)9-5-4-6-15-8-9/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 2-[tert-butyl(thian-3-yl)amino]acetic acid?
2-[tert-butyl(thian-3-yl)amino]acetic acid has a molecular weight of 231.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(thian-3-yl)amino]acetic acid is sourced from PubChem (CID 79269334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).