3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid

C9H10BrNO3 — CID 130041935

IUPAC3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1cccc(O)c1Br
InChIInChI=1S/C9H10BrNO3/c10-9-5(2-1-3-7(9)12)6(11)4-8(13)14/h1-3,6,12H,4,11H2,(H,13,14)
InChIKeyONTHWTFWGGONKR-UHFFFAOYSA-N
MW260.09 g/mol
LogP1.63
Rot. Bonds3

About 3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid

3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid (PubChem CID 130041935) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid
PubChem CID130041935
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1cccc(O)c1Br
InChIInChI=1S/C9H10BrNO3/c10-9-5(2-1-3-7(9)12)6(11)4-8(13)14/h1-3,6,12H,4,11H2,(H,13,14)
InChIKeyONTHWTFWGGONKR-UHFFFAOYSA-N
XLogP1.63
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(2-hydroxy-3-iodophenyl)propanoic acid
CID 130141983
(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid
CID 55268840
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315
(3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid
CID 130744380
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84706912

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid (CID 130041935) is 3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid is NC(CC(=O)O)c1cccc(O)c1Br.
What is the InChIKey of 3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid?
The InChIKey is ONTHWTFWGGONKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c10-9-5(2-1-3-7(9)12)6(11)4-8(13)14/h1-3,6,12H,4,11H2,(H,13,14).
What are the key properties of 3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid?
3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid has a molecular weight of 260.09 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 130041935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).