2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid

C14H17BrClNO4 — CID 65218369

IUPAC2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)COc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C14H17BrClNO4/c1-2-3-9(14(19)20)7-17-13(18)8-21-12-5-4-10(15)6-11(12)16/h4-6,9H,2-3,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyARDRAXFDUWODDQ-UHFFFAOYSA-N
MW378.65 g/mol
LogP3.10
Rot. Bonds8

About 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid

2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid (PubChem CID 65218369) has the molecular formula C14H17BrClNO4 and a molecular weight of 378.65 g/mol. Its IUPAC name is 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid
PubChem CID65218369
Molecular FormulaC14H17BrClNO4
Molecular Weight378.65 g/mol
Exact Mass377.00
IUPAC Name2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)COc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C14H17BrClNO4/c1-2-3-9(14(19)20)7-17-13(18)8-21-12-5-4-10(15)6-11(12)16/h4-6,9H,2-3,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyARDRAXFDUWODDQ-UHFFFAOYSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.65
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid with MolForge

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Related Compounds

(2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 107833666
2-(4-bromo-2-chlorophenoxy)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914789
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 81064088
2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7809627
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9289898
2-(4-bromo-2-chlorophenoxy)-N-(propylcarbamoyl)acetamide
CID 5210911
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
2-(4-bromo-2-chlorophenoxy)-N-[3-(methylamino)propyl]acetamide
CID 119434089
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-(4-bromo-2-propan-2-ylphenoxy)acetohydrazide
CID 17189105
2-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]pentanoic acid
CID 65219294
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]tetradecanehydrazide
CID 54792058
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid (CID 65218369) is 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)COc1ccc(Br)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid?
The InChIKey is ARDRAXFDUWODDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO4/c1-2-3-9(14(19)20)7-17-13(18)8-21-12-5-4-10(15)6-11(12)16/h4-6,9H,2-3,7-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid?
2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid has a molecular weight of 378.65 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 65218369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).