5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid

C12H19NO5 — CID 107866396

IUPAC5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid
SMILESCCC(CO)(CO)NC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H19NO5/c1-3-12(6-14,7-15)13-8(2)9-4-5-10(18-9)11(16)17/h4-5,8,13-15H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyOTXZFQRNVQTOQW-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.76
Rot. Bonds7

About 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid

5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid (PubChem CID 107866396) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid
PubChem CID107866396
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid
SMILESCCC(CO)(CO)NC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H19NO5/c1-3-12(6-14,7-15)13-8(2)9-4-5-10(18-9)11(16)17/h4-5,8,13-15H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyOTXZFQRNVQTOQW-UHFFFAOYSA-N
XLogP0.76
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[1-(3-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 106330201
methyl 5-[1-(3-ethylpentan-3-ylamino)ethyl]furan-2-carboxylate
CID 103253848
5-[1-(pentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103231116
5-[1-(2-ethylbutylamino)ethyl]furan-2-carboxylic acid
CID 103267053
5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103244167
5-(1-bromoethyl)furan-2-carboxylic acid
CID 174249698
5-[1-(cyclopentylmethylamino)ethyl]furan-2-carboxylic acid
CID 103237753
5-[1-(2-methylpropoxyamino)ethyl]furan-2-carboxylic acid
CID 103261589
5-[1-[2-[ethyl(propyl)amino]ethylamino]ethyl]furan-2-carboxylic acid
CID 114133440
5-[1-[(2-ethylphenyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103253263
5-[1-(1-cyclohexylpropylamino)ethyl]furan-2-carboxylic acid
CID 103249989
5-[1-(2-methoxyethylamino)ethyl]furan-2-carboxylic acid
CID 103230958

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid (CID 107866396) is 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid is CCC(CO)(CO)NC(C)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid?
The InChIKey is OTXZFQRNVQTOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-12(6-14,7-15)13-8(2)9-4-5-10(18-9)11(16)17/h4-5,8,13-15H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid?
5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 107866396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).