5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid

C14H18BrNO4 — CID 119234651

IUPAC5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
SMILESCOc1ccc(Br)cc1CC(=O)NCCCCC(=O)O
InChIInChI=1S/C14H18BrNO4/c1-20-12-6-5-11(15)8-10(12)9-13(17)16-7-3-2-4-14(18)19/h5-6,8H,2-4,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyHJUZOSKFEXNYTE-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.37
Rot. Bonds8

About 5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid

5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid (PubChem CID 119234651) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
PubChem CID119234651
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
SMILESCOc1ccc(Br)cc1CC(=O)NCCCCC(=O)O
InChIInChI=1S/C14H18BrNO4/c1-20-12-6-5-11(15)8-10(12)9-13(17)16-7-3-2-4-14(18)19/h5-6,8H,2-4,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyHJUZOSKFEXNYTE-UHFFFAOYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119177169
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241942
7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid
CID 120524083
2-(5-bromo-2-methoxyphenyl)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119506812
N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide
CID 119497012
2-(5-bromo-2-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392447
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
7-[[2-(4-bromophenyl)acetyl]amino]heptanoic acid
CID 24702414
4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
CID 122009749
5-bromo-N-[8-[(5-bromo-2-methoxybenzoyl)amino]octyl]-2-methoxybenzamide
CID 17233433
2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 119187587

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid (CID 119234651) is 5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid is COc1ccc(Br)cc1CC(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid?
The InChIKey is HJUZOSKFEXNYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-20-12-6-5-11(15)8-10(12)9-13(17)16-7-3-2-4-14(18)19/h5-6,8H,2-4,7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid?
5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119234651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).