4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid

C10H12BrNO4 — CID 171878770

IUPAC4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid
SMILESNc1ccc(C(O)C(O)CC(=O)O)cc1Br
InChIInChI=1S/C10H12BrNO4/c11-6-3-5(1-2-7(6)12)10(16)8(13)4-9(14)15/h1-3,8,10,13,16H,4,12H2,(H,14,15)
InChIKeyGPJFDJYMRREUBH-UHFFFAOYSA-N
MW290.11 g/mol
LogP0.90
Rot. Bonds4

About 4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid

4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171878770) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is 4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid
PubChem CID171878770
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid
SMILESNc1ccc(C(O)C(O)CC(=O)O)cc1Br
InChIInChI=1S/C10H12BrNO4/c11-6-3-5(1-2-7(6)12)10(16)8(13)4-9(14)15/h1-3,8,10,13,16H,4,12H2,(H,14,15)
InChIKeyGPJFDJYMRREUBH-UHFFFAOYSA-N
XLogP0.90
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878324
3-(4-amino-3-bromophenyl)-2,3-dihydroxypropanamide
CID 171869258
4-(4-amino-3-methylphenyl)-3,4-dihydroxybutanamide
CID 171898897
4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877281
3-amino-3-(3-amino-4-bromophenyl)propanoic acid
CID 117115837
4-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoic acid
CID 171877191
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878164
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534
4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877807
4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877449

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid (CID 171878770) is 4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid is Nc1ccc(C(O)C(O)CC(=O)O)cc1Br.
What is the InChIKey of 4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is GPJFDJYMRREUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4/c11-6-3-5(1-2-7(6)12)10(16)8(13)4-9(14)15/h1-3,8,10,13,16H,4,12H2,(H,14,15).
What are the key properties of 4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid?
4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 290.11 g/mol, XLogP of 0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).