5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid

C16H17NO4 — CID 79994106

IUPAC5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(C(=O)NCc1ccc(C(=O)O)o1)c1ccccc1
InChIInChI=1S/C16H17NO4/c1-16(2,11-6-4-3-5-7-11)15(20)17-10-12-8-9-13(21-12)14(18)19/h3-9H,10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyMDFVLTPQFSNIRF-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.57
Rot. Bonds5

About 5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid

5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 79994106) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid
PubChem CID79994106
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(C(=O)NCc1ccc(C(=O)O)o1)c1ccccc1
InChIInChI=1S/C16H17NO4/c1-16(2,11-6-4-3-5-7-11)15(20)17-10-12-8-9-13(21-12)14(18)19/h3-9H,10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyMDFVLTPQFSNIRF-UHFFFAOYSA-N
XLogP2.57
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246277
5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid
CID 119245730
5-[[[2-methyl-2-(2-methylphenyl)propanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246063
5-[[(2-methoxy-2-methylpropanoyl)amino]methyl]furan-2-carboxylic acid
CID 103925702
5-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317709
5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid
CID 80550567
N-[(3-hydroxyphenyl)methyl]-2-methyl-2-phenylpropanamide
CID 61018708
5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085
5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 82096130
N-benzyl-2-(4-bromophenyl)-2-methylpropanamide
CID 134025593
5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid
CID 82140539
5-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]furan-2-carboxylic acid
CID 79021920

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid (CID 79994106) is 5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid is CC(C)(C(=O)NCc1ccc(C(=O)O)o1)c1ccccc1.
What is the InChIKey of 5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is MDFVLTPQFSNIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-16(2,11-6-4-3-5-7-11)15(20)17-10-12-8-9-13(21-12)14(18)19/h3-9H,10H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid?
5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 79994106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).