4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid

C14H18BrNO4 — CID 81063444

IUPAC4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C(C)Oc1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C14H18BrNO4/c1-9(7-13(17)18)8-16-14(19)10(2)20-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyMAQROGAPJVUWNR-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.44
Rot. Bonds7

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

4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 81063444) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID81063444
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C(C)Oc1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C14H18BrNO4/c1-9(7-13(17)18)8-16-14(19)10(2)20-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyMAQROGAPJVUWNR-UHFFFAOYSA-N
XLogP2.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid
CID 103152776
3-[2-(4-bromophenoxy)propanoylamino]butanoic acid
CID 43240759
2-(4-bromophenoxy)-N-(3,3-difluoro-2-hydroxypropyl)propanamide
CID 103769752
2-(4-bromophenoxy)-N-[3-(methylamino)propyl]propanamide
CID 119433897
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
2-[2-(4-bromophenoxy)propanoylamino]propanoic acid
CID 18837935
4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81065118
2-(4-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43083158
ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate
CID 55655114
4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
2-(4-bromophenoxy)-N-(2-ethyl-2-hydroxybutyl)propanamide
CID 65112101
2-(4-bromophenoxy)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61247071

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid (CID 81063444) is 4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid is CC(CNC(=O)C(C)Oc1ccc(Br)cc1)CC(=O)O.
What is the InChIKey of 4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is MAQROGAPJVUWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-9(7-13(17)18)8-16-14(19)10(2)20-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid?
4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81063444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).