4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid

C14H17BrClNO4 — CID 81065118

IUPAC4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C(C)Oc1ccc(Cl)cc1Br)CC(=O)O
InChIInChI=1S/C14H17BrClNO4/c1-8(5-13(18)19)7-17-14(20)9(2)21-12-4-3-10(16)6-11(12)15/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyPCFFADGWPMGBAZ-UHFFFAOYSA-N
MW378.65 g/mol
LogP3.10
Rot. Bonds7

About 4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid

4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 81065118) has the molecular formula C14H17BrClNO4 and a molecular weight of 378.65 g/mol. Its IUPAC name is 4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID81065118
Molecular FormulaC14H17BrClNO4
Molecular Weight378.65 g/mol
Exact Mass377.00
IUPAC Name4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C(C)Oc1ccc(Cl)cc1Br)CC(=O)O
InChIInChI=1S/C14H17BrClNO4/c1-8(5-13(18)19)7-17-14(20)9(2)21-12-4-3-10(16)6-11(12)15/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyPCFFADGWPMGBAZ-UHFFFAOYSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

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Related Compounds

N-benzyl-2-(2-bromo-4-chlorophenoxy)propanamide
CID 4981350
(2R)-2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropanamide
CID 40773106
2-(2-bromo-4-chlorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 43417581
2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid
CID 43170814
(3R)-3-(2-bromo-4-chlorophenoxy)butanoic acid
CID 103547713
2-(2-bromo-4-chlorophenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 115283555
trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755861
(2R)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-methylbutyl]propanamide
CID 2291416
methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate
CID 60727143
4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81063444
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
2-(2-bromo-4-chlorophenoxy)-N-(3-butoxypropyl)propanamide
CID 55542671

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid (CID 81065118) is 4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid is CC(CNC(=O)C(C)Oc1ccc(Cl)cc1Br)CC(=O)O.
What is the InChIKey of 4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is PCFFADGWPMGBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO4/c1-8(5-13(18)19)7-17-14(20)9(2)21-12-4-3-10(16)6-11(12)15/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid?
4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 378.65 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81065118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).