(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid

C13H15BrFNO4 — CID 107562867

IUPAC(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)COc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrFNO4/c1-2-3-10(13(18)19)16-12(17)7-20-11-5-4-8(15)6-9(11)14/h4-6,10H,2-3,7H2,1H3,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyIWZGAYRDFOUIMD-SNVBAGLBSA-N
MW348.17 g/mol
LogP2.34
Rot. Bonds7

About (2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid

(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid (PubChem CID 107562867) has the molecular formula C13H15BrFNO4 and a molecular weight of 348.17 g/mol. Its IUPAC name is (2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid
PubChem CID107562867
Molecular FormulaC13H15BrFNO4
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC Name(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)COc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrFNO4/c1-2-3-10(13(18)19)16-12(17)7-20-11-5-4-8(15)6-9(11)14/h4-6,10H,2-3,7H2,1H3,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyIWZGAYRDFOUIMD-SNVBAGLBSA-N
XLogP2.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61137914
(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692919
(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964738
ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 61344943
(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide
CID 8733702
2-[[2-(2-chlorophenoxy)acetyl]amino]pentanoic acid
CID 43630726
(2R)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]pentanoic acid
CID 107563000
(2R)-2-[[2-(3-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107563444
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 60637998
2-[(2-bromo-4-fluorobenzoyl)amino]pentanoic acid
CID 43630288
2-(2-bromo-4-fluorophenoxy)-N-[2-(2-hydroxyethyl)pentyl]acetamide
CID 103725719
(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid
CID 107144003

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid (CID 107562867) is (2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid is CCC[C@@H](NC(=O)COc1ccc(F)cc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid?
The InChIKey is IWZGAYRDFOUIMD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15BrFNO4/c1-2-3-10(13(18)19)16-12(17)7-20-11-5-4-8(15)6-9(11)14/h4-6,10H,2-3,7H2,1H3,(H,16,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid?
(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid has a molecular weight of 348.17 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid is sourced from PubChem (CID 107562867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).