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

C14H18BrNO4 — CID 119170475

IUPAC2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(Oc1ccccc1Br)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H18BrNO4/c1-8(2)12(14(18)19)16-13(17)9(3)20-11-7-5-4-6-10(11)15/h4-9,12H,1-3H3,(H,16,17)(H,18,19)
InChIKeyTYGRLZRRYVSWEA-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.44
Rot. Bonds6

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

2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 119170475) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID119170475
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(Oc1ccccc1Br)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H18BrNO4/c1-8(2)12(14(18)19)16-13(17)9(3)20-11-7-5-4-6-10(11)15/h4-9,12H,1-3H3,(H,16,17)(H,18,19)
InChIKeyTYGRLZRRYVSWEA-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 119368498
2-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119224224
3-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119221619
(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119361135
2-(2-bromophenoxy)-N-butan-2-ylpropanamide
CID 43117128
(2S)-2-(2-bromophenoxy)-N-phenylpropanamide
CID 7394881
2-(2-bromophenoxy)-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)propanamide
CID 110280483
(2R)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
CID 92921464
(2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
CID 92921466
(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61138004
2-(2-bromo-4-fluorophenoxy)-N-(1-phenylethyl)propanamide
CID 42990409
N-(2-aminoethyl)-2-(2-bromophenoxy)propanamide;hydrochloride
CID 119384173

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid (CID 119170475) is 2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid is CC(Oc1ccccc1Br)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is TYGRLZRRYVSWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-8(2)12(14(18)19)16-13(17)9(3)20-11-7-5-4-6-10(11)15/h4-9,12H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid?
2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.44, 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]-3-methylbutanoic acid is sourced from PubChem (CID 119170475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).