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

C12H16BrNO3S — CID 115164883

IUPAC4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)NCCc1cc(Br)cs1
InChIInChI=1S/C12H16BrNO3S/c1-12(2,6-10(15)16)11(17)14-4-3-9-5-8(13)7-18-9/h5,7H,3-4,6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyKDGRIKFJTKQLFP-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.67
Rot. Bonds6

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

4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 115164883) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid
PubChem CID115164883
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)NCCc1cc(Br)cs1
InChIInChI=1S/C12H16BrNO3S/c1-12(2,6-10(15)16)11(17)14-4-3-9-5-8(13)7-18-9/h5,7H,3-4,6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyKDGRIKFJTKQLFP-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-bromothiophen-2-yl)ethylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 115165281
3-amino-N-[2-(4-bromothiophen-2-yl)ethyl]-3-methylbutanamide
CID 115155059
N-[2-(4-bromothiophen-2-yl)ethyl]carbamoyl bromide
CID 115193942
4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 82489193
N-[2-(4-bromothiophen-2-yl)ethyl]-2-methylpropan-2-amine
CID 62550442
2-[2-(4-bromothiophen-2-yl)ethylamino]-2-methylpropan-1-ol
CID 115133567
2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181152
2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid
CID 115144452
N-[2-(4-bromothiophen-2-yl)ethyl]oxolane-2-carboxamide
CID 110789726
4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide
CID 115161035
2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid
CID 65263735
2-(4-bromothiophen-2-yl)ethylhydrazine
CID 105220814

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid (CID 115164883) is 4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)O)C(=O)NCCc1cc(Br)cs1.
What is the InChIKey of 4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid?
The InChIKey is KDGRIKFJTKQLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-12(2,6-10(15)16)11(17)14-4-3-9-5-8(13)7-18-9/h5,7H,3-4,6H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid?
4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 334.24 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 115164883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).