2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid

C12H14BrNO5 — CID 61243301

IUPAC2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(COc1cccc(Br)c1)NC(CCO)C(=O)O
InChIInChI=1S/C12H14BrNO5/c13-8-2-1-3-9(6-8)19-7-11(16)14-10(4-5-15)12(17)18/h1-3,6,10,15H,4-5,7H2,(H,14,16)(H,17,18)
InChIKeyMTKJHVNKZQYFKZ-UHFFFAOYSA-N
MW332.15 g/mol
LogP0.78
Rot. Bonds7

About 2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid

2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 61243301) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
PubChem CID61243301
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(COc1cccc(Br)c1)NC(CCO)C(=O)O
InChIInChI=1S/C12H14BrNO5/c13-8-2-1-3-9(6-8)19-7-11(16)14-10(4-5-15)12(17)18/h1-3,6,10,15H,4-5,7H2,(H,14,16)(H,17,18)
InChIKeyMTKJHVNKZQYFKZ-UHFFFAOYSA-N
XLogP0.78
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid
CID 43387178
(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 114004782
(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822042
(2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 114004878
2-(3-bromophenoxy)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103782426
2-(3-bromophenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 103940873
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 3530351
(2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926914
(2R)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822845
2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243644
2-(3-bromophenoxy)-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]acetamide
CID 42280281
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107823155

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid (CID 61243301) is 2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid is O=C(COc1cccc(Br)c1)NC(CCO)C(=O)O.
What is the InChIKey of 2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is MTKJHVNKZQYFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5/c13-8-2-1-3-9(6-8)19-7-11(16)14-10(4-5-15)12(17)18/h1-3,6,10,15H,4-5,7H2,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 332.15 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61243301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).