5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid

C18H21NO5 — CID 125118561

IUPAC5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid
SMILESCC[C@H](C)c1ccccc1OCC(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C18H21NO5/c1-3-12(2)14-6-4-5-7-15(14)23-11-17(20)19-10-13-8-9-16(24-13)18(21)22/h4-9,12H,3,10-11H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyALIOFGLPNNKPHD-LBPRGKRZSA-N
MW331.37 g/mol
LogP3.19
Rot. Bonds8

About 5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid

5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 125118561) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid
PubChem CID125118561
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid
SMILESCC[C@H](C)c1ccccc1OCC(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C18H21NO5/c1-3-12(2)14-6-4-5-7-15(14)23-11-17(20)19-10-13-8-9-16(24-13)18(21)22/h4-9,12H,3,10-11H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyALIOFGLPNNKPHD-LBPRGKRZSA-N
XLogP3.19
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[3-(2-methoxyphenyl)butanoylamino]methyl]furan-2-carboxylic acid
CID 119245970
2-(2-butan-2-ylphenoxy)-N-[(5-chlorothiophen-2-yl)methyl]acetamide
CID 46449078
N-(2-aminoethyl)-2-(2-butan-2-ylphenoxy)acetamide
CID 61207891
benzyl 2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]acetate
CID 55491511
benzyl N-[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamate
CID 4935783
N-benzyl-2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetamide
CID 78933839
2-(2-butan-2-ylphenoxy)-N-(3-propan-2-yloxypropyl)acetamide
CID 86907773
N-(2-amino-2-ethylbutyl)-2-(2-butan-2-ylphenoxy)acetamide;hydrochloride
CID 119642652
2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide
CID 56807746
N-[3-(aminomethyl)pentan-3-yl]-2-(2-butan-2-ylphenoxy)acetamide
CID 119571043
2-(2-butan-2-ylphenoxy)-N-(4-fluorophenyl)acetamide
CID 2950014
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 833563

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid (CID 125118561) is 5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid is CC[C@H](C)c1ccccc1OCC(=O)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is ALIOFGLPNNKPHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-12(2)14-6-4-5-7-15(14)23-11-17(20)19-10-13-8-9-16(24-13)18(21)22/h4-9,12H,3,10-11H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1.
What are the key properties of 5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid?
5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 125118561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).