2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride

C9H9BrClF2NO3 — CID 136574243

IUPAC2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
SMILESCl.NC(Cc1cc(Br)c(O)c(F)c1F)C(=O)O
InChIInChI=1S/C9H8BrF2NO3.ClH/c10-4-1-3(2-5(13)9(15)16)6(11)7(12)8(4)14;/h1,5,14H,2,13H2,(H,15,16);1H
InChIKeyOPPNBZNLMKXUOT-UHFFFAOYSA-N
MW332.53 g/mol
LogP1.81
Rot. Bonds3

About 2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride

2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride (PubChem CID 136574243) has the molecular formula C9H9BrClF2NO3 and a molecular weight of 332.53 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
PubChem CID136574243
Molecular FormulaC9H9BrClF2NO3
Molecular Weight332.53 g/mol
Exact Mass330.94
IUPAC Name2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
SMILESCl.NC(Cc1cc(Br)c(O)c(F)c1F)C(=O)O
InChIInChI=1S/C9H8BrF2NO3.ClH/c10-4-1-3(2-5(13)9(15)16)6(11)7(12)8(4)14;/h1,5,14H,2,13H2,(H,15,16);1H
InChIKeyOPPNBZNLMKXUOT-UHFFFAOYSA-N
XLogP1.81
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117475605
2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494624
2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid
CID 117464879
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167729886
2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 117471347
2-(5-bromo-3-fluoro-2,4-dihydroxyphenyl)acetic acid
CID 84807500
2-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 142647558
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
CID 117475596
(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
CID 66764594
(2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid
CID 131862569
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride (CID 136574243) is 2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride is Cl.NC(Cc1cc(Br)c(O)c(F)c1F)C(=O)O.
What is the InChIKey of 2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride?
The InChIKey is OPPNBZNLMKXUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3.ClH/c10-4-1-3(2-5(13)9(15)16)6(11)7(12)8(4)14;/h1,5,14H,2,13H2,(H,15,16);1H.
What are the key properties of 2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride?
2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride has a molecular weight of 332.53 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 136574243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).