5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid

C13H21NO3 — CID 62205856

IUPAC5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid
SMILESCC(C)CCCC(C)Nc1ccc(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-9(2)5-4-6-10(3)14-12-8-7-11(17-12)13(15)16/h7-10,14H,4-6H2,1-3H3,(H,15,16)
InChIKeyZLLJZLNWSCUFHV-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.60
Rot. Bonds7

About 5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid

5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid (PubChem CID 62205856) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid
PubChem CID62205856
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid
SMILESCC(C)CCCC(C)Nc1ccc(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-9(2)5-4-6-10(3)14-12-8-7-11(17-12)13(15)16/h7-10,14H,4-6H2,1-3H3,(H,15,16)
InChIKeyZLLJZLNWSCUFHV-UHFFFAOYSA-N
XLogP3.60
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(octan-2-ylamino)furan-2-carboxylic acid
CID 62206373
5-(4-hydroxybutan-2-ylamino)furan-2-carboxylic acid
CID 83176620
5-(4-methylpentan-2-ylamino)furan-2-carboxylic acid
CID 62204950
5-(1-ethoxypropan-2-ylamino)furan-2-carboxylic acid
CID 62205149
5-[1-(4-fluorophenyl)propan-2-ylamino]furan-2-carboxylic acid
CID 63008488
5-[[1-(methylamino)-1-oxopropan-2-yl]amino]furan-2-carboxylic acid
CID 62205327
5-[(1-hydroxy-4-methylpentan-3-yl)amino]furan-2-carboxylic acid
CID 106350355
5-(1-cyclopropylethylamino)furan-2-carboxylic acid
CID 62205847
N-[(2R)-6-methylheptan-2-yl]-2-phenylacetamide
CID 2423706
5-[(3-amino-2-hydroxy-3-oxopropyl)amino]furan-2-carboxylic acid
CID 106177280
5-(1-thiophen-3-ylethylamino)furan-2-carboxylic acid
CID 62844765
5-[(2-methyl-1-thiophen-2-ylpropyl)amino]furan-2-carboxylic acid
CID 62205503

Frequently Asked Questions

What is the IUPAC name of 5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid?
The IUPAC name of 5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid (CID 62205856) is 5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid.
What is the SMILES notation for 5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid?
The canonical SMILES for 5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid is CC(C)CCCC(C)Nc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid?
The InChIKey is ZLLJZLNWSCUFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(2)5-4-6-10(3)14-12-8-7-11(17-12)13(15)16/h7-10,14H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid?
5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methylheptan-2-ylamino)furan-2-carboxylic acid is sourced from PubChem (CID 62205856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).