2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid

C11H14BrNO3 — CID 54580887

IUPAC2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid
SMILESC[C@@H](CNCC(=O)O)Oc1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO3/c1-8(6-13-7-11(14)15)16-10-4-2-9(12)3-5-10/h2-5,8,13H,6-7H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyVORILXLWEJIVJK-QMMMGPOBSA-N
MW288.14 g/mol
LogP1.89
Rot. Bonds6

About 2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid

2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid (PubChem CID 54580887) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid
PubChem CID54580887
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid
SMILESC[C@@H](CNCC(=O)O)Oc1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO3/c1-8(6-13-7-11(14)15)16-10-4-2-9(12)3-5-10/h2-5,8,13H,6-7H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyVORILXLWEJIVJK-QMMMGPOBSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-(4-bromophenoxy)-N-(2-oxotetrahydrofuran-3-yl)acetamide
CID 44581696
N-[2-(3-bromophenoxy)ethyl]-2-propen-1-amine
CID 2299638
2-[2-(4-Bromophenoxy)acetylamino]propanoic acid
CID 2787613
N-[2-(4-bromophenoxy)ethyl]-2-methyl-2-propanamine hydrochloride
CID 2865166
2-{[4-(3-Bromophenoxy)butyl]amino}ethanol ethanedioate (salt)
CID 2924112
N-[2-(3-bromophenoxy)ethyl]-2-butanamine oxalate
CID 2934139
N-{2-[2-(4-bromophenoxy)ethoxy]ethyl}-2-butanamine oxalate
CID 2934358
N-[2-(4-bromophenoxy)ethyl]-2-butanamine oxalate
CID 2934415
1-(4-Bromophenoxy)-3-(pentan-3-ylamino)propan-2-ol;oxalic acid
CID 16195735
2-[2-(4-Bromophenoxy)butylamino]acetic acid
CID 54581942
[3-(4-Bromo-phenoxy)-2-hydroxy-propyl]-bis-(2-hydroxy-ethyl)-ammonium
CID 16682301
Ethyl 2-[(2-hydroxy-3-phenoxypropyl)amino]acetate
CID 15578555

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid (CID 54580887) is 2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid is C[C@@H](CNCC(=O)O)Oc1ccc(Br)cc1.
What is the InChIKey of 2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid?
The InChIKey is VORILXLWEJIVJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-8(6-13-7-11(14)15)16-10-4-2-9(12)3-5-10/h2-5,8,13H,6-7H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid?
2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid has a molecular weight of 288.14 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-bromophenoxy)propyl]amino]acetic acid is sourced from PubChem (CID 54580887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).