2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid

C11H17NO4 — CID 103265787

IUPAC2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESCC(CO)C(C)NCc1occc1C(=O)O
InChIInChI=1S/C11H17NO4/c1-7(6-13)8(2)12-5-10-9(11(14)15)3-4-16-10/h3-4,7-8,12-13H,5-6H2,1-2H3,(H,14,15)
InChIKeyXVPCIQOGBSFSIO-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.08
Rot. Bonds6

About 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid

2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 103265787) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID103265787
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESCC(CO)C(C)NCc1occc1C(=O)O
InChIInChI=1S/C11H17NO4/c1-7(6-13)8(2)12-5-10-9(11(14)15)3-4-16-10/h3-4,7-8,12-13H,5-6H2,1-2H3,(H,14,15)
InChIKeyXVPCIQOGBSFSIO-UHFFFAOYSA-N
XLogP1.08
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103243030
2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid
CID 103262470
2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103251231
2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid
CID 103265984
2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103237953
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257184
2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103247314
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259172
2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259212
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257628
2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid
CID 103249719
2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103253458

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid (CID 103265787) is 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid is CC(CO)C(C)NCc1occc1C(=O)O.
What is the InChIKey of 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is XVPCIQOGBSFSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7(6-13)8(2)12-5-10-9(11(14)15)3-4-16-10/h3-4,7-8,12-13H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid?
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103265787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).