4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid

C14H18BrNO4 — CID 43240368

IUPAC4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid
SMILESCC(Oc1ccc(Br)cc1)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C14H18BrNO4/c1-10(20-12-7-5-11(15)6-8-12)14(19)16(2)9-3-4-13(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyOONHRGSPMQBTSY-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.54
Rot. Bonds7

About 4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid

4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid (PubChem CID 43240368) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid
PubChem CID43240368
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid
SMILESCC(Oc1ccc(Br)cc1)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C14H18BrNO4/c1-10(20-12-7-5-11(15)6-8-12)14(19)16(2)9-3-4-13(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyOONHRGSPMQBTSY-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

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Related Compounds

4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid
CID 119172580
4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid
CID 119173255
4-[2-(3-fluorophenoxy)propanoyl-methylamino]butanoic acid
CID 43360056
4-[2-(2-chlorophenoxy)propanoyl-methylamino]butanoic acid
CID 43359977
2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60831884
4-[2-methoxypropanoyl(methyl)amino]butanoic acid
CID 115729894
4-[methyl-(2-phenoxy-2-phenylacetyl)amino]butanoic acid
CID 119172841
tert-butyl 4-[methyl-[(2S)-2-(4-methylphenoxy)propanoyl]amino]butanoate
CID 95289075
N-(1-aminopropan-2-yl)-2-(4-bromophenoxy)-N-methylpropanamide
CID 119584955
4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid
CID 119173132
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909
4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid
CID 119173245

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid?
The IUPAC name of 4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid (CID 43240368) is 4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid is CC(Oc1ccc(Br)cc1)C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid?
The InChIKey is OONHRGSPMQBTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-10(20-12-7-5-11(15)6-8-12)14(19)16(2)9-3-4-13(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid?
4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic 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 4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid is sourced from PubChem (CID 43240368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).