(2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid

C12H15BrFNO3 — CID 164631994

IUPAC(2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(Cc1cc(Br)ccc1F)C[C@](C)(O)C(=O)O
InChIInChI=1S/C12H15BrFNO3/c1-12(18,11(16)17)7-15(2)6-8-5-9(13)3-4-10(8)14/h3-5,18H,6-7H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyMCWXEUWHFMUTQZ-LBPRGKRZSA-N
MW320.16 g/mol
LogP1.86
Rot. Bonds5

About (2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid

(2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 164631994) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is (2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID164631994
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Name(2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(Cc1cc(Br)ccc1F)C[C@](C)(O)C(=O)O
InChIInChI=1S/C12H15BrFNO3/c1-12(18,11(16)17)7-15(2)6-8-5-9(13)3-4-10(8)14/h3-5,18H,6-7H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyMCWXEUWHFMUTQZ-LBPRGKRZSA-N
XLogP1.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 121587504
1-[(3-Fluorophenyl)methyl]-3-hydroxyazetidine-3-carboxylic acid
CID 91012833
(2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid
CID 142718554
3-[(3-Bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 23822031
3-[(3-Bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43139871
3-[(5-Bromo-2-fluorophenyl)methylamino]propanoic acid
CID 43139972
2-[(2-Bromo-5-fluorophenyl)methyl-methylamino]acetic acid
CID 43442227
2-[(3-Bromo-4-fluorophenyl)methyl-methylamino]acetic acid
CID 43442228
2-[(2-Bromo-4-fluorophenyl)methyl-methylamino]acetic acid
CID 43442259
2-[(4-Bromo-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442279
2-[(5-Bromo-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442290
3-[4-[(5-Bromo-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 43522426

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid (CID 164631994) is (2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid is CN(Cc1cc(Br)ccc1F)C[C@](C)(O)C(=O)O.
What is the InChIKey of (2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is MCWXEUWHFMUTQZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-12(18,11(16)17)7-15(2)6-8-5-9(13)3-4-10(8)14/h3-5,18H,6-7H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid?
(2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 320.16 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 164631994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).