2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid

C9H12BrNO2S — CID 65263960

IUPAC2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid
SMILESCC(C)(NCc1csc(Br)c1)C(=O)O
InChIInChI=1S/C9H12BrNO2S/c1-9(2,8(12)13)11-4-6-3-7(10)14-5-6/h3,5,11H,4H2,1-2H3,(H,12,13)
InChIKeyVTSHDIDLRXYCMO-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.46
Rot. Bonds4

About 2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid

2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid (PubChem CID 65263960) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid
PubChem CID65263960
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid
SMILESCC(C)(NCc1csc(Br)c1)C(=O)O
InChIInChI=1S/C9H12BrNO2S/c1-9(2,8(12)13)11-4-6-3-7(10)14-5-6/h3,5,11H,4H2,1-2H3,(H,12,13)
InChIKeyVTSHDIDLRXYCMO-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid
CID 65263735
tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate
CID 107237228
N-[(5-bromothiophen-3-yl)methyl]hydroxylamine
CID 82686785
N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide
CID 131134392
2-methyl-2-(1,3-thiazol-2-ylmethylamino)propanoic acid
CID 78969560
methyl 2-[(5-bromothiophen-3-yl)methylamino]acetate
CID 43646902
3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid
CID 63742453
2-N-[(5-bromothiophen-3-yl)methyl]-2-cyclopropylpropane-1,2-diamine
CID 119929049
4-[(5-bromothiophen-3-yl)methylamino]butanoic acid
CID 43473757
(2R)-2-[(5-bromothiophen-3-yl)methylamino]-N-methylpropanamide
CID 103735729
N-[(5-bromothiophen-3-yl)methyl]propan-2-amine
CID 43431930
2-methyl-2-[(4-phenylphenyl)methylamino]propanoic acid
CID 65265422

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid (CID 65263960) is 2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid is CC(C)(NCc1csc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid?
The InChIKey is VTSHDIDLRXYCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-9(2,8(12)13)11-4-6-3-7(10)14-5-6/h3,5,11H,4H2,1-2H3,(H,12,13).
What are the key properties of 2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid?
2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid has a molecular weight of 278.17 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65263960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).