2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid

C14H18BrNO4 — CID 62626731

IUPAC2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCCOc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4/c1-10(14(18)19)16(2)13(17)4-3-9-20-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyXGOUBXMFUYWHGJ-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.54
Rot. Bonds7

About 2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid

2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid (PubChem CID 62626731) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid
PubChem CID62626731
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCCOc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4/c1-10(14(18)19)16(2)13(17)4-3-9-20-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyXGOUBXMFUYWHGJ-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-fluorophenoxy)butanoyl-methylamino]propanoic acid
CID 62628008
2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid
CID 119358257
2-[methyl(3-phenoxypropanoyl)amino]propanoic acid
CID 62626003
2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
CID 119208995
2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
CID 119358763
4-(4-methoxyphenoxy)-N-methyl-N-propan-2-ylbutanamide
CID 86920290
2-[4-(4-methoxyphenyl)butanoyl-methylamino]propanoic acid
CID 119208828
2-[methyl-[2-(4-methylphenoxy)acetyl]amino]propanoic acid
CID 62626374
N-(1-aminopropan-2-yl)-N-methyl-4-phenoxybutanamide
CID 119581308
N-(2-aminoethyl)-5-(4-bromophenoxy)-N-propan-2-ylpentanamide
CID 167779460
N-[(4-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 132616328
3-(4-bromophenoxy)-N-(1-hydroxypropan-2-yl)propanamide
CID 43427807

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid?
The IUPAC name of 2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid (CID 62626731) is 2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)CCCOc1ccc(Br)cc1.
What is the InChIKey of 2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid?
The InChIKey is XGOUBXMFUYWHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-10(14(18)19)16(2)13(17)4-3-9-20-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid?
2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid is sourced from PubChem (CID 62626731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).