4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid

C11H14BrNO3S — CID 103498514

IUPAC4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCc1cc(Br)cs1
InChIInChI=1S/C11H14BrNO3S/c1-6(7(2)11(15)16)10(14)13-4-9-3-8(12)5-17-9/h3,5-7H,4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGEJTWVINAWEZTM-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.48
Rot. Bonds5

About 4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid

4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103498514) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103498514
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCc1cc(Br)cs1
InChIInChI=1S/C11H14BrNO3S/c1-6(7(2)11(15)16)10(14)13-4-9-3-8(12)5-17-9/h3,5-7H,4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGEJTWVINAWEZTM-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide
CID 80552252
2-amino-N-[(4-bromothiophen-2-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119731588
(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride
CID 119293800
1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
CID 23548634
N-[(4-bromothiophen-2-yl)methyl]-2-methoxy-2-phenylacetamide
CID 60794285
2-[(4-bromothiophen-2-yl)methylamino]-N-ethylpropanamide
CID 43400116
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 115220747
(2S)-2-amino-N-[(4-methylthiophen-2-yl)methyl]propanamide
CID 131107412
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylacetamide
CID 47250162
1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 110894395
4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid
CID 51121124

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid (CID 103498514) is 4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NCc1cc(Br)cs1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is GEJTWVINAWEZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-6(7(2)11(15)16)10(14)13-4-9-3-8(12)5-17-9/h3,5-7H,4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid?
4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 320.21 g/mol, XLogP of 2.48, 5 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]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103498514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).