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

C11H14BrNO3S — CID 115164633

IUPAC4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C11H14BrNO3S/c1-7(3-10(14)15)11(16)13(2)5-9-4-8(12)6-17-9/h4,6-7H,3,5H2,1-2H3,(H,14,15)
InChIKeyILJLROZBDMHENK-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.58
Rot. Bonds5

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

4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid (PubChem CID 115164633) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
PubChem CID115164633
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C11H14BrNO3S/c1-7(3-10(14)15)11(16)13(2)5-9-4-8(12)6-17-9/h4,6-7H,3,5H2,1-2H3,(H,14,15)
InChIKeyILJLROZBDMHENK-UHFFFAOYSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 62670361
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide
CID 54872226
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanamide
CID 60947450
(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 78976487
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
CID 54984285
5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82848749
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
4-amino-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbutanamide
CID 81087845
3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methoxy-N-methylpropanamide
CID 106112087
N-[(4-bromothiophen-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylpropanamide
CID 47042167
(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylpropanamide
CID 61162616
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 54984478

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid (CID 115164633) is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid?
The InChIKey is ILJLROZBDMHENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-7(3-10(14)15)11(16)13(2)5-9-4-8(12)6-17-9/h4,6-7H,3,5H2,1-2H3,(H,14,15).
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid?
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid has a molecular weight of 320.21 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115164633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).