2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid

C8H15NO4S — CID 104570038

IUPAC2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)(O)CNC(=O)CSCC(=O)O
InChIInChI=1S/C8H15NO4S/c1-8(2,13)5-9-6(10)3-14-4-7(11)12/h13H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyQCTNQWCSWXRFKK-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.31
Rot. Bonds6

About 2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570038) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104570038
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)(O)CNC(=O)CSCC(=O)O
InChIInChI=1S/C8H15NO4S/c1-8(2,13)5-9-6(10)3-14-4-7(11)12/h13H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyQCTNQWCSWXRFKK-UHFFFAOYSA-N
XLogP-0.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-2-methylsulfanylacetamide
CID 65109943
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid
CID 66171975
2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid
CID 114615305
2-chloro-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65105534
2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573216
2-[2-(2-aminoethylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569490
2-(ethylamino)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65106281
2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
CID 19593898
2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569799
2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid
CID 43237537
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109835

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104570038) is 2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid is CC(C)(O)CNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is QCTNQWCSWXRFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-8(2,13)5-9-6(10)3-14-4-7(11)12/h13H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 221.28 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).