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

C12H14BrNO4 — CID 43387178

IUPAC2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)COc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-2-10(12(16)17)14-11(15)7-18-9-5-3-4-8(13)6-9/h3-6,10H,2,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyDUEOPOLSXOOMMU-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.81
Rot. Bonds6

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

2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid (PubChem CID 43387178) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid
PubChem CID43387178
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)COc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-2-10(12(16)17)14-11(15)7-18-9-5-3-4-8(13)6-9/h3-6,10H,2,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyDUEOPOLSXOOMMU-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-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61243301
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 3530351
(2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926914
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylpentanamide
CID 78773270
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
2-(3-bromophenoxy)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 18192757
2-(3-bromophenoxy)-N-(2-hydroxybutyl)acetamide
CID 115577661
2-(3-bromophenoxy)-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 7948924
2-(3-bromophenoxy)-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]acetamide
CID 42280281
2-(3-bromophenoxy)-N-methoxyacetamide
CID 60700558
2-(3-bromophenoxy)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103782426
2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid
CID 78910189

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid (CID 43387178) is 2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid is CCC(NC(=O)COc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid?
The InChIKey is DUEOPOLSXOOMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-2-10(12(16)17)14-11(15)7-18-9-5-3-4-8(13)6-9/h3-6,10H,2,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid?
2-[[2-(3-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 2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 43387178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).