3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid

C11H17NO3S — CID 103265840

IUPAC3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCSCCC(C)NCc1ccoc1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-8(4-6-16-2)12-7-9-3-5-15-10(9)11(13)14/h3,5,8,12H,4,6-7H2,1-2H3,(H,13,14)
InChIKeyYOPVBWJMSGVNGP-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.21
Rot. Bonds7

About 3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid

3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 103265840) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid
PubChem CID103265840
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCSCCC(C)NCc1ccoc1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-8(4-6-16-2)12-7-9-3-5-15-10(9)11(13)14/h3,5,8,12H,4,6-7H2,1-2H3,(H,13,14)
InChIKeyYOPVBWJMSGVNGP-UHFFFAOYSA-N
XLogP2.21
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103238278
3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103230406
3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid
CID 103251997
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
3-[(2-methylpentan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103244149
3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264913
3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103244049
methyl 3-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]furan-2-carboxylate
CID 103923910
5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103265848
3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103248056
3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 106162250
3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol
CID 115978637

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid (CID 103265840) is 3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid is CSCCC(C)NCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is YOPVBWJMSGVNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-8(4-6-16-2)12-7-9-3-5-15-10(9)11(13)14/h3,5,8,12H,4,6-7H2,1-2H3,(H,13,14).
What are the key properties of 3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid?
3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103265840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).