2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid

C12H17NO5 — CID 103237953

IUPAC2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESCOC(=O)C(NCc1occc1C(=O)O)C(C)C
InChIInChI=1S/C12H17NO5/c1-7(2)10(12(16)17-3)13-6-9-8(11(14)15)4-5-18-9/h4-5,7,10,13H,6H2,1-3H3,(H,14,15)
InChIKeyNBMAEBLXIIQQED-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.26
Rot. Bonds6

About 2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid

2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 103237953) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID103237953
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESCOC(=O)C(NCc1occc1C(=O)O)C(C)C
InChIInChI=1S/C12H17NO5/c1-7(2)10(12(16)17-3)13-6-9-8(11(14)15)4-5-18-9/h4-5,7,10,13H,6H2,1-3H3,(H,14,15)
InChIKeyNBMAEBLXIIQQED-UHFFFAOYSA-N
XLogP1.26
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid with MolForge

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Related Compounds

methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate
CID 103275052
methyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate
CID 106885193
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103265787
2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103253458
2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid
CID 103262470
2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103243030
2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid
CID 103265984
2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103247314
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
3-methyl-2-[(3-methylfuran-2-yl)methylamino]butanamide
CID 103699283
2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid
CID 103249719

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid (CID 103237953) is 2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid is COC(=O)C(NCc1occc1C(=O)O)C(C)C.
What is the InChIKey of 2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is NBMAEBLXIIQQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-7(2)10(12(16)17-3)13-6-9-8(11(14)15)4-5-18-9/h4-5,7,10,13H,6H2,1-3H3,(H,14,15).
What are the key properties of 2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid?
2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103237953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).