5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid

C17H21NO5 — CID 607227

IUPAC5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1cc(C(=O)NCc2oc(C(C)(C)C)cc2C(=O)O)c(C)o1
InChIInChI=1S/C17H21NO5/c1-9-6-11(10(2)22-9)15(19)18-8-13-12(16(20)21)7-14(23-13)17(3,4)5/h6-7H,8H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyHVLURAZESJXFIW-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.42
Rot. Bonds4

About 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid

5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 607227) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
PubChem CID607227
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1cc(C(=O)NCc2oc(C(C)(C)C)cc2C(=O)O)c(C)o1
InChIInChI=1S/C17H21NO5/c1-9-6-11(10(2)22-9)15(19)18-8-13-12(16(20)21)7-14(23-13)17(3,4)5/h6-7H,8H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyHVLURAZESJXFIW-UHFFFAOYSA-N
XLogP3.42
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-Dimethylfuran-3-yl)formamido]acetic acid
CID 1085174
2-{[(3-Methyl-furan-2-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 587741
5-{[(5-Methyl-furan-3-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 573327
2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 2896685
2-Diethylaminomethyl-5-phenyl-furan-3-carboxylic acid
CID 844978
5-{[(2,5-Dimethyl-furan-3-carbonyl)-amino]-methyl}-furan-2-carboxylic acid
CID 844970
2-{[(5-Methyl-furan-2-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 768642
5-({[(2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]amino}methyl)furan-3-carboxylic acid
CID 674054
5-[(2R,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-N-isopropyl-2-methyl-3-furamide
CID 513281
4-[(4-Methoxy-benzoylamino)-methyl]-2,5-dimethyl-furan-3-carboxylic acid
CID 976702
1-(2,5-Dimethyl-furan-3-carbonyl)-pyrrolidine-2-carboxylic acid
CID 579189
1-(5-tert-Butyl-2-methyl-furan-3-carbonyl)-pyrrolidine-2-carboxylic acid
CID 596574

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid (CID 607227) is 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid is Cc1cc(C(=O)NCc2oc(C(C)(C)C)cc2C(=O)O)c(C)o1.
What is the InChIKey of 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is HVLURAZESJXFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-9-6-11(10(2)22-9)15(19)18-8-13-12(16(20)21)7-14(23-13)17(3,4)5/h6-7H,8H2,1-5H3,(H,18,19)(H,20,21).
What are the key properties of 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid?
5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 607227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).