2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid

C11H12BrNO4 — CID 134656155

IUPAC2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESNc1cc(CC(=O)CBr)ccc1C(O)C(=O)O
InChIInChI=1S/C11H12BrNO4/c12-5-7(14)3-6-1-2-8(9(13)4-6)10(15)11(16)17/h1-2,4,10,15H,3,5,13H2,(H,16,17)
InChIKeyMTRMKPBPOBBIEF-UHFFFAOYSA-N
MW302.12 g/mol
LogP0.89
Rot. Bonds5

About 2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656155) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656155
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESNc1cc(CC(=O)CBr)ccc1C(O)C(=O)O
InChIInChI=1S/C11H12BrNO4/c12-5-7(14)3-6-1-2-8(9(13)4-6)10(15)11(16)17/h1-2,4,10,15H,3,5,13H2,(H,16,17)
InChIKeyMTRMKPBPOBBIEF-UHFFFAOYSA-N
XLogP0.89
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3-bromo-2-oxopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656010
2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 135741037
2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid
CID 134657953
2-[2-(3-bromo-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135741144
2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid
CID 134656532
2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 134656961
2-(2-amino-4-chlorophenyl)-2-hydroxyacetic acid
CID 119022800
2-(2-amino-4-iodophenyl)-2-hydroxyacetic acid
CID 119011456
2-[2-(3-bromo-2-oxopropyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657563
2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid
CID 118990978
1-(4-aminophenyl)-3-bromopropan-2-one
CID 130951601
2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134640741

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 134656155) is 2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid is Nc1cc(CC(=O)CBr)ccc1C(O)C(=O)O.
What is the InChIKey of 2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is MTRMKPBPOBBIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c12-5-7(14)3-6-1-2-8(9(13)4-6)10(15)11(16)17/h1-2,4,10,15H,3,5,13H2,(H,16,17).
What are the key properties of 2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 302.12 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).