(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid

C8H6BrF2NO3 — CID 66513152

IUPAC(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid
SMILESN[C@H](C(=O)O)c1c(O)c(Br)cc(F)c1F
InChIInChI=1S/C8H6BrF2NO3/c9-2-1-3(10)5(11)4(7(2)13)6(12)8(14)15/h1,6,13H,12H2,(H,14,15)/t6-/m0/s1
InChIKeyFTCUOKSVKDXJCY-LURJTMIESA-N
MW282.04 g/mol
LogP1.52
Rot. Bonds2

About (2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid

(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid (PubChem CID 66513152) has the molecular formula C8H6BrF2NO3 and a molecular weight of 282.04 g/mol. Its IUPAC name is (2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid
PubChem CID66513152
Molecular FormulaC8H6BrF2NO3
Molecular Weight282.04 g/mol
Exact Mass280.95
IUPAC Name(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid
SMILESN[C@H](C(=O)O)c1c(O)c(Br)cc(F)c1F
InChIInChI=1S/C8H6BrF2NO3/c9-2-1-3(10)5(11)4(7(2)13)6(12)8(14)15/h1,6,13H,12H2,(H,14,15)/t6-/m0/s1
InChIKeyFTCUOKSVKDXJCY-LURJTMIESA-N
XLogP1.52
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.04
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
CID 117115132
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol
CID 131256767
methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171254492
(2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid
CID 66513035
2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171254514
2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol
CID 171257846
2-amino-2-(5-bromo-2,3-difluorophenyl)acetic acid
CID 84807691
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257870
2-[(R)-amino(thiophen-2-yl)methyl]-6-bromo-3,4-difluorophenol
CID 171254508
(2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetic acid
CID 130691393
2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetic acid
CID 77129596
(2R)-2-amino-2-(3,5-difluoro-4-hydroxyphenyl)acetic acid
CID 130647675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid (CID 66513152) is (2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid is N[C@H](C(=O)O)c1c(O)c(Br)cc(F)c1F.
What is the InChIKey of (2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid?
The InChIKey is FTCUOKSVKDXJCY-LURJTMIESA-N. The full InChI is InChI=1S/C8H6BrF2NO3/c9-2-1-3(10)5(11)4(7(2)13)6(12)8(14)15/h1,6,13H,12H2,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid?
(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid has a molecular weight of 282.04 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid is sourced from PubChem (CID 66513152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).