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

C14H18BrNO4 — CID 119199829

IUPAC2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C(C)Oc1ccccc1Br)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-4-14(3,13(18)19)16-12(17)9(2)20-11-8-6-5-7-10(11)15/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLFUVKMHZJQXJCX-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.59
Rot. Bonds6

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

2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid (PubChem CID 119199829) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid
PubChem CID119199829
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C(C)Oc1ccccc1Br)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-4-14(3,13(18)19)16-12(17)9(2)20-11-8-6-5-7-10(11)15/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLFUVKMHZJQXJCX-UHFFFAOYSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199788
2-(2-bromophenoxy)-N-butan-2-ylpropanamide
CID 43117128
2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199599
2-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119224224
(2S)-2-(2-bromophenoxy)-N-phenylpropanamide
CID 7394881
3-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119221619
3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 63052137
2-(2-bromophenoxy)-N-[2-(methylamino)ethyl]propanamide;hydrochloride
CID 119502634
2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 119170475
(2R)-2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 119368498
N-(2-aminoethyl)-2-(2-bromophenoxy)propanamide;hydrochloride
CID 119384173
(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119361135

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid (CID 119199829) is 2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)C(C)Oc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid?
The InChIKey is LFUVKMHZJQXJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-4-14(3,13(18)19)16-12(17)9(2)20-11-8-6-5-7-10(11)15/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid?
2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 119199829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).