5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid

C18H21NO3S — CID 122110574

IUPAC5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)C(Cc1ccccc1)C(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C18H21NO3S/c1-12(2)15(10-13-6-4-3-5-7-13)17(20)19-11-14-8-9-16(23-14)18(21)22/h3-9,12,15H,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyUEWXBFZKBAPRRR-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.58
Rot. Bonds7

About 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid

5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110574) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110574
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)C(Cc1ccccc1)C(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C18H21NO3S/c1-12(2)15(10-13-6-4-3-5-7-13)17(20)19-11-14-8-9-16(23-14)18(21)22/h3-9,12,15H,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyUEWXBFZKBAPRRR-UHFFFAOYSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110463
(2R)-2-benzyl-3-methyl-N-propylbutanamide
CID 143577799
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226734
3-[[(2R)-2-benzyl-3-methylbutanoyl]amino]propanoic acid
CID 124682272
5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110538
5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110496
5-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110260
2-benzyl-3-methyl-N-[3-(methylamino)propyl]butanamide
CID 119430585
2-benzyl-N-[(2R)-2-(ethylamino)propyl]-3-methylbutanamide;hydrochloride
CID 120651072
5-[[[2-(dimethylamino)-2-(2-methylphenyl)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 72854905
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
2-benzyl-3-methyl-N-(3-methylbutan-2-yl)butanamide
CID 142050065

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid (CID 122110574) is 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid is CC(C)C(Cc1ccccc1)C(=O)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is UEWXBFZKBAPRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12(2)15(10-13-6-4-3-5-7-13)17(20)19-11-14-8-9-16(23-14)18(21)22/h3-9,12,15H,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).