4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C16H22BrNO3 — CID 60941341

IUPAC4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(NC(=O)CC(C)(C(=O)O)C(C)C)c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO3/c1-10(2)16(4,15(20)21)9-14(19)18-11(3)12-6-5-7-13(17)8-12/h5-8,10-11H,9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyOYRSXNOPTCNBGE-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.76
Rot. Bonds6

About 4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 60941341) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID60941341
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(NC(=O)CC(C)(C(=O)O)C(C)C)c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO3/c1-10(2)16(4,15(20)21)9-14(19)18-11(3)12-6-5-7-13(17)8-12/h5-8,10-11H,9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyOYRSXNOPTCNBGE-UHFFFAOYSA-N
XLogP3.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 60941341) is 4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(NC(=O)CC(C)(C(=O)O)C(C)C)c1cccc(Br)c1.
What is the InChIKey of 4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is OYRSXNOPTCNBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-10(2)16(4,15(20)21)9-14(19)18-11(3)12-6-5-7-13(17)8-12/h5-8,10-11H,9H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 356.26 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 60941341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).