3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid

C11H17NO3S — CID 103265333

IUPAC3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
SMILESCSC(C)(C)CNCc1ccoc1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-11(2,16-3)7-12-6-8-4-5-15-9(8)10(13)14/h4-5,12H,6-7H2,1-3H3,(H,13,14)
InChIKeyVKDYEKDOXGMIER-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.21
Rot. Bonds6

About 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid

3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 103265333) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
PubChem CID103265333
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
SMILESCSC(C)(C)CNCc1ccoc1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-11(2,16-3)7-12-6-8-4-5-15-9(8)10(13)14/h4-5,12H,6-7H2,1-3H3,(H,13,14)
InChIKeyVKDYEKDOXGMIER-UHFFFAOYSA-N
XLogP2.21
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid
CID 103251997
3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid
CID 103263112
3-[[(2-methylpropan-2-yl)oxyamino]methyl]furan-2-carboxylic acid
CID 103261384
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103265350
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103265349
methyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]furan-2-carboxylate
CID 103923443
3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid
CID 103238182
3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264402
3-[(hexylamino)methyl]furan-2-carboxylic acid
CID 103251780
3-[[2-(methanesulfonamido)ethylamino]methyl]furan-2-carboxylic acid
CID 103238998
3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
CID 103263564

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid (CID 103265333) is 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid is CSC(C)(C)CNCc1ccoc1C(=O)O.
What is the InChIKey of 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is VKDYEKDOXGMIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-11(2,16-3)7-12-6-8-4-5-15-9(8)10(13)14/h4-5,12H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid?
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103265333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).