(2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid

C9H10BrNO3 — CID 66513485

IUPAC(2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid
SMILESCc1cc(O)c([C@H](N)C(=O)O)cc1Br
InChIInChI=1S/C9H10BrNO3/c1-4-2-7(12)5(3-6(4)10)8(11)9(13)14/h2-3,8,12H,11H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyHGGWHJBGTGRXDE-QMMMGPOBSA-N
MW260.09 g/mol
LogP1.55
Rot. Bonds2

About (2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid

(2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid (PubChem CID 66513485) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is (2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid
PubChem CID66513485
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name(2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid
SMILESCc1cc(O)c([C@H](N)C(=O)O)cc1Br
InChIInChI=1S/C9H10BrNO3/c1-4-2-7(12)5(3-6(4)10)8(11)9(13)14/h2-3,8,12H,11H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyHGGWHJBGTGRXDE-QMMMGPOBSA-N
XLogP1.55
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)acetic acid
CID 77129623
2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol
CID 66515434
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol
CID 66512038
2-amino-2-(3-bromo-4-hydroxy-2,6-dimethylphenyl)acetic acid
CID 84713750
2-amino-2-(3-bromo-6-hydroxy-2,4-dimethylphenyl)acetic acid
CID 84810252
(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid
CID 95731754
2-(2,5-dibromo-4-methylphenyl)-2-hydroxyacetic acid
CID 171003131
2-amino-2-(3-bromo-4-hydroxy-5-methylphenyl)acetic acid
CID 84710017
2-amino-2-(4-bromo-3-hydroxy-5-methylphenyl)acetic acid
CID 84806320
2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid
CID 117464654
2-amino-2-(3-bromo-2,4-dimethylphenyl)acetic acid
CID 84805752
5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid
CID 66513236

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid (CID 66513485) is (2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid is Cc1cc(O)c([C@H](N)C(=O)O)cc1Br.
What is the InChIKey of (2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid?
The InChIKey is HGGWHJBGTGRXDE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-4-2-7(12)5(3-6(4)10)8(11)9(13)14/h2-3,8,12H,11H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid?
(2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid has a molecular weight of 260.09 g/mol, XLogP of 1.55, 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-hydroxy-4-methylphenyl)acetic acid is sourced from PubChem (CID 66513485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).