2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid

C15H20BrNO4 — CID 65219208

IUPAC2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)CCc1ccc(OC)c(Br)c1)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-3-11(15(19)20)9-17-14(18)7-5-10-4-6-13(21-2)12(16)8-10/h4,6,8,11H,3,5,7,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLGIGUEMIXQKZIG-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.62
Rot. Bonds8

About 2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid

2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid (PubChem CID 65219208) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
PubChem CID65219208
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)CCc1ccc(OC)c(Br)c1)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-3-11(15(19)20)9-17-14(18)7-5-10-4-6-13(21-2)12(16)8-10/h4,6,8,11H,3,5,7,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLGIGUEMIXQKZIG-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107834076
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861986
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198
3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315523
3-(3-bromo-4-methoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]propanamide
CID 46578257
3-(3-bromo-4-methoxyphenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 43067259
N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide
CID 126454756
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]benzohydrazide
CID 35556165
3-(3-bromo-4-methoxyphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 35678444

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid (CID 65219208) is 2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid is CCC(CNC(=O)CCc1ccc(OC)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid?
The InChIKey is LGIGUEMIXQKZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-3-11(15(19)20)9-17-14(18)7-5-10-4-6-13(21-2)12(16)8-10/h4,6,8,11H,3,5,7,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid?
2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid has a molecular weight of 358.23 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid is sourced from PubChem (CID 65219208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).