(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid

C13H15BrClNO4 — CID 79011222

IUPAC(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)COc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrClNO4/c1-7(2)12(13(18)19)16-11(17)6-20-10-4-3-8(15)5-9(10)14/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyPVPCXAIYNCJGGI-GFCCVEGCSA-N
MW364.62 g/mol
LogP2.71
Rot. Bonds6

About (2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid (PubChem CID 79011222) has the molecular formula C13H15BrClNO4 and a molecular weight of 364.62 g/mol. Its IUPAC name is (2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
PubChem CID79011222
Molecular FormulaC13H15BrClNO4
Molecular Weight364.62 g/mol
Exact Mass362.99
IUPAC Name(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)COc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrClNO4/c1-7(2)12(13(18)19)16-11(17)6-20-10-4-3-8(15)5-9(10)14/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyPVPCXAIYNCJGGI-GFCCVEGCSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
CID 78910185
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
2-(2-bromo-4-chlorophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 4217698
methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate
CID 9277756
2-(2-bromo-4-chlorophenoxy)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 92679394
2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 119170393
(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964738
1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
CID 78949293
2-(2-bromo-4-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 43876879
2-(2-bromo-4-chlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7708017
2-(2,4-dichlorophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 94223668

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid (CID 79011222) is (2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)COc1ccc(Cl)cc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is PVPCXAIYNCJGGI-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15BrClNO4/c1-7(2)12(13(18)19)16-11(17)6-20-10-4-3-8(15)5-9(10)14/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 364.62 g/mol, XLogP of 2.71, 6 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-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79011222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).