2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid

C13H18BrNO3S — CID 107473902

IUPAC2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-13(2,3)6-8(12(17)18)7-15-11(16)10-9(14)4-5-19-10/h4-5,8H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyALVYHELCNHAHPH-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.38
Rot. Bonds5

About 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid

2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107473902) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107473902
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-13(2,3)6-8(12(17)18)7-15-11(16)10-9(14)4-5-19-10/h4-5,8H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyALVYHELCNHAHPH-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid
CID 65218001
2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474524
3-bromo-N-[(2R)-2-hydroxypropyl]thiophene-2-carboxamide
CID 83031856
3-bromo-N-(2,3-dimethylbutyl)thiophene-2-carboxamide
CID 64596699
3-bromo-N-[(2S)-2-(dimethylamino)propyl]thiophene-2-carboxamide
CID 94156069
3-bromo-N-(2-phenylpropyl)thiophene-2-carboxamide
CID 47220275
3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide
CID 114316813
4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538498
2-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473735
2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid
CID 65217931
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide
CID 4985303

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid (CID 107473902) is 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNC(=O)c1sccc1Br)C(=O)O.
What is the InChIKey of 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is ALVYHELCNHAHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-13(2,3)6-8(12(17)18)7-15-11(16)10-9(14)4-5-19-10/h4-5,8H,6-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 348.26 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107473902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).