3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid

C12H14BrNO4 — CID 120522773

IUPAC3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)COc1ccccc1Br
InChIInChI=1S/C12H14BrNO4/c1-8(6-12(16)17)14-11(15)7-18-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyNVWJHUNMHGPNRY-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.81
Rot. Bonds6

About 3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid

3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid (PubChem CID 120522773) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid
PubChem CID120522773
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)COc1ccccc1Br
InChIInChI=1S/C12H14BrNO4/c1-8(6-12(16)17)14-11(15)7-18-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyNVWJHUNMHGPNRY-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenoxy)-N-butan-2-ylacetamide
CID 19170000
2-(2-bromophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 4781197
3-[[2-(2-tert-butylphenoxy)acetyl]amino]butanoic acid
CID 119221548
2-[[2-(2-bromophenoxy)acetyl]amino]acetic acid
CID 19176585
3-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119221619
2-(2-bromophenoxy)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 42980776
2-(2-bromophenoxy)-N-methylacetamide
CID 8024487
2-(2-bromophenoxy)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7847611
2-(2-bromophenoxy)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 17326940
2-(2-bromophenoxy)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7466805
3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
CID 43360744
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid (CID 120522773) is 3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)COc1ccccc1Br.
What is the InChIKey of 3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid?
The InChIKey is NVWJHUNMHGPNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-8(6-12(16)17)14-11(15)7-18-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid?
3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 120522773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).