5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid

C12H17NO4S — CID 63942969

IUPAC5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid
SMILESCC(Sc1ccc(C(=O)O)o1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H17NO4S/c1-7(10(14)13-12(2,3)4)18-9-6-5-8(17-9)11(15)16/h5-7H,1-4H3,(H,13,14)(H,15,16)
InChIKeyQGHALOVUOXEYIR-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.37
Rot. Bonds4

About 5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid

5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid (PubChem CID 63942969) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid
PubChem CID63942969
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid
SMILESCC(Sc1ccc(C(=O)O)o1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H17NO4S/c1-7(10(14)13-12(2,3)4)18-9-6-5-8(17-9)11(15)16/h5-7H,1-4H3,(H,13,14)(H,15,16)
InChIKeyQGHALOVUOXEYIR-UHFFFAOYSA-N
XLogP2.37
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid
CID 63943351
(2S)-N-tert-butyl-2-phenylsulfanylpropanamide
CID 875313
N-tert-butyl-2-(2-hydroxyphenyl)sulfanylpropanamide
CID 62028576
2-(4-aminophenyl)sulfanyl-N-tert-butylpropanamide
CID 19317772
2-(3-aminophenyl)sulfanyl-N-tert-butylpropanamide
CID 79134421
2-(5-amino-2-methylphenyl)sulfanyl-N-tert-butylpropanamide
CID 79141528
(2S)-N-tert-butyl-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214605
(2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 8736537
5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid
CID 63538044
N-tert-butyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51233862
5-[(1S)-1-hydroxy-2,2-dimethylpropyl]furan-2-carboxylic acid
CID 170903953
N-tert-butyl-2-[(5-methyl-2-pyridinyl)sulfanyl]propanamide
CID 47159240

Frequently Asked Questions

What is the IUPAC name of 5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid (CID 63942969) is 5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid is CC(Sc1ccc(C(=O)O)o1)C(=O)NC(C)(C)C.
What is the InChIKey of 5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid?
The InChIKey is QGHALOVUOXEYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7(10(14)13-12(2,3)4)18-9-6-5-8(17-9)11(15)16/h5-7H,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid?
5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63942969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).