2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid

C13H20BrNO3S — CID 122127736

IUPAC2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCOc1sc(CNCC(CC(C)C)C(=O)O)cc1Br
InChIInChI=1S/C13H20BrNO3S/c1-8(2)4-9(12(16)17)6-15-7-10-5-11(14)13(18-3)19-10/h5,8-9,15H,4,6-7H2,1-3H3,(H,16,17)
InChIKeyLZYAKLFDVNJVFR-UHFFFAOYSA-N
MW350.28 g/mol
LogP3.36
Rot. Bonds8

About 2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid

2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122127736) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122127736
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCOc1sc(CNCC(CC(C)C)C(=O)O)cc1Br
InChIInChI=1S/C13H20BrNO3S/c1-8(2)4-9(12(16)17)6-15-7-10-5-11(14)13(18-3)19-10/h5,8-9,15H,4,6-7H2,1-3H3,(H,16,17)
InChIKeyLZYAKLFDVNJVFR-UHFFFAOYSA-N
XLogP3.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propan-2-ol
CID 103884123
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073262
2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073346
2-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propanamide
CID 115750331
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
CID 122073039
2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122128133
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-1-cyclobutylmethanamine
CID 115750363
2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073105
2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127698
2-[[(5-bromo-2-chlorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073184

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid (CID 122127736) is 2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid is COc1sc(CNCC(CC(C)C)C(=O)O)cc1Br.
What is the InChIKey of 2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is LZYAKLFDVNJVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-8(2)4-9(12(16)17)6-15-7-10-5-11(14)13(18-3)19-10/h5,8-9,15H,4,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 350.28 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).