2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid

C10H12BrNO3 — CID 84713730

IUPAC2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(N)C(=O)O)c(O)c1Br
InChIInChI=1S/C10H12BrNO3/c1-5-2-3-6(9(13)8(5)11)4-7(12)10(14)15/h2-3,7,13H,4,12H2,1H3,(H,14,15)
InChIKeySNMWKQIJWMNACC-UHFFFAOYSA-N
MW274.11 g/mol
LogP1.42
Rot. Bonds3

About 2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid

2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid (PubChem CID 84713730) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid
PubChem CID84713730
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(N)C(=O)O)c(O)c1Br
InChIInChI=1S/C10H12BrNO3/c1-5-2-3-6(9(13)8(5)11)4-7(12)10(14)15/h2-3,7,13H,4,12H2,1H3,(H,14,15)
InChIKeySNMWKQIJWMNACC-UHFFFAOYSA-N
XLogP1.42
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-2-hydroxy-4-methylphenyl)-2-methylpropanoic acid
CID 84713491
(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
2-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791820
3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid
CID 84709646
2-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130041752
2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
CID 21295204
6-(2-aminoethyl)-2-bromo-3-methylphenol
CID 84693265
2-bromo-3-methyl-6-(methylaminomethyl)phenol
CID 84693267
2-amino-3-(2,3-dibromophenyl)propanoic acid
CID 22326254
2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
ethyl 2-amino-3-(2-hydroxy-3,4-dimethylphenyl)propanoate
CID 170885706

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid (CID 84713730) is 2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid is Cc1ccc(CC(N)C(=O)O)c(O)c1Br.
What is the InChIKey of 2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid?
The InChIKey is SNMWKQIJWMNACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-5-2-3-6(9(13)8(5)11)4-7(12)10(14)15/h2-3,7,13H,4,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid?
2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid has a molecular weight of 274.11 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid is sourced from PubChem (CID 84713730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).