2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid

C11H12BrNO4 — CID 134656096

IUPAC2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Br)c1cc(C(O)C(=O)O)ccc1N
InChIInChI=1S/C11H12BrNO4/c1-5(14)9(12)7-4-6(2-3-8(7)13)10(15)11(16)17/h2-4,9-10,15H,13H2,1H3,(H,16,17)
InChIKeyYZPFZXGWWBOPMO-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.41
Rot. Bonds4

About 2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656096) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656096
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Br)c1cc(C(O)C(=O)O)ccc1N
InChIInChI=1S/C11H12BrNO4/c1-5(14)9(12)7-4-6(2-3-8(7)13)10(15)11(16)17/h2-4,9-10,15H,13H2,1H3,(H,16,17)
InChIKeyYZPFZXGWWBOPMO-UHFFFAOYSA-N
XLogP1.41
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.41
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-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740698
1-(2-amino-5-methylsulfanylphenyl)-1-bromopropan-2-one
CID 130788193
2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 118835510
2-[2-(bromomethyl)-5-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656336
2-[5-(1-bromo-2-oxopropyl)-2-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 135740720
2-[2-(1-bromo-2-oxopropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741136
ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
CID 134643197
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269
2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657840
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657408
2-[3-(difluoromethyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 117307670

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 134656096) is 2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid is CC(=O)C(Br)c1cc(C(O)C(=O)O)ccc1N.
What is the InChIKey of 2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is YZPFZXGWWBOPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-5(14)9(12)7-4-6(2-3-8(7)13)10(15)11(16)17/h2-4,9-10,15H,13H2,1H3,(H,16,17).
What are the key properties of 2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 302.12 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).