4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid

C10H14BrNO2S — CID 115220747

IUPAC4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
SMILESCC(CCNCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C10H14BrNO2S/c1-7(10(13)14)2-3-12-5-9-4-8(11)6-15-9/h4,6-7,12H,2-3,5H2,1H3,(H,13,14)
InChIKeyMGSVHCGALQZMSU-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.71
Rot. Bonds6

About 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid

4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid (PubChem CID 115220747) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
PubChem CID115220747
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Name4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
SMILESCC(CCNCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C10H14BrNO2S/c1-7(10(13)14)2-3-12-5-9-4-8(11)6-15-9/h4,6-7,12H,2-3,5H2,1H3,(H,13,14)
InChIKeyMGSVHCGALQZMSU-UHFFFAOYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 60762193
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
3-[(4-bromothiophen-2-yl)methylamino]-N,N-dimethylpropanamide
CID 60926272
4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498514
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine
CID 62578187
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine
CID 106512728
1-[(4-bromothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 111422036
N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966671
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine
CID 107757286
3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid
CID 64916357
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid
CID 103254800

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid (CID 115220747) is 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid is CC(CCNCc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid?
The InChIKey is MGSVHCGALQZMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-7(10(13)14)2-3-12-5-9-4-8(11)6-15-9/h4,6-7,12H,2-3,5H2,1H3,(H,13,14).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid?
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid has a molecular weight of 292.20 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid is sourced from PubChem (CID 115220747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).