2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid

C14H18BrFN2O3 — CID 122039207

IUPAC2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid
SMILESCC(=O)NCCN(Cc1cccc(Br)c1F)C(C)C(=O)O
InChIInChI=1S/C14H18BrFN2O3/c1-9(14(20)21)18(7-6-17-10(2)19)8-11-4-3-5-12(15)13(11)16/h3-5,9H,6-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyLBSRRJGTUVESOQ-UHFFFAOYSA-N
MW361.21 g/mol
LogP2.00
Rot. Bonds7

About 2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid

2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 122039207) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid
PubChem CID122039207
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid
SMILESCC(=O)NCCN(Cc1cccc(Br)c1F)C(C)C(=O)O
InChIInChI=1S/C14H18BrFN2O3/c1-9(14(20)21)18(7-6-17-10(2)19)8-11-4-3-5-12(15)13(11)16/h3-5,9H,6-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyLBSRRJGTUVESOQ-UHFFFAOYSA-N
XLogP2.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-acetamidoethyl-[(2-bromo-4-fluorophenyl)methyl]amino]propanoic acid
CID 122039140
2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid
CID 122039389
2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid
CID 122039148
2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid
CID 122039411
2-[2-acetamidoethyl-[(3-bromo-4-chlorophenyl)methyl]amino]propanoic acid
CID 122039395
2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid
CID 122039139
2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid
CID 122120526
2-[2-acetamidoethyl-[(5-phenoxyfuran-2-yl)methyl]amino]propanoic acid
CID 122039391
2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid
CID 122120506
2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid
CID 122039264
N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 107951092
N-[2-(N-acetyl-2-bromoanilino)ethyl]-2-methylpropanamide
CID 113062718

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid (CID 122039207) is 2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid is CC(=O)NCCN(Cc1cccc(Br)c1F)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is LBSRRJGTUVESOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-9(14(20)21)18(7-6-17-10(2)19)8-11-4-3-5-12(15)13(11)16/h3-5,9H,6-8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid?
2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 361.21 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 122039207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).