2-[2-(4-bromophenyl)propanoylamino]acetic acid

C11H12BrNO3 — CID 120513559

IUPAC2-[2-(4-bromophenyl)propanoylamino]acetic acid
SMILESCC(C(=O)NCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3/c1-7(11(16)13-6-10(14)15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,16)(H,14,15)
InChIKeyRJGLIEHDUIEDAH-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.75
Rot. Bonds4

About 2-[2-(4-bromophenyl)propanoylamino]acetic acid

2-[2-(4-bromophenyl)propanoylamino]acetic acid (PubChem CID 120513559) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)propanoylamino]acetic acid
PubChem CID120513559
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name2-[2-(4-bromophenyl)propanoylamino]acetic acid
SMILESCC(C(=O)NCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3/c1-7(11(16)13-6-10(14)15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,16)(H,14,15)
InChIKeyRJGLIEHDUIEDAH-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetic acid
CID 101407950
2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid
CID 85054099
2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid
CID 148880465
(2R)-N-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 94215803
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid
CID 118096963
2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid
CID 115729711
N-(2-anilino-2-oxoethyl)-2-(4-bromophenyl)-3-methylbutanamide
CID 110313069
2-[[2,2-bis(4-hydroxyphenyl)acetyl]amino]acetic acid
CID 22106655
3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
CID 85049753

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(4-bromophenyl)propanoylamino]acetic acid (CID 120513559) is 2-[2-(4-bromophenyl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)propanoylamino]acetic acid is CC(C(=O)NCC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)propanoylamino]acetic acid?
The InChIKey is RJGLIEHDUIEDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7(11(16)13-6-10(14)15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 2-[2-(4-bromophenyl)propanoylamino]acetic acid?
2-[2-(4-bromophenyl)propanoylamino]acetic acid has a molecular weight of 286.13 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)propanoylamino]acetic acid is sourced from PubChem (CID 120513559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).