(2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid

C10H12BrNO2 — CID 130618665

IUPAC(2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid
SMILESCc1cc(Br)cc([C@](C)(N)C(=O)O)c1
InChIInChI=1S/C10H12BrNO2/c1-6-3-7(5-8(11)4-6)10(2,12)9(13)14/h3-5H,12H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyXCKZZSFDVBORGU-JTQLQIEISA-N
MW258.11 g/mol
LogP2.02
Rot. Bonds2

About (2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid

(2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid (PubChem CID 130618665) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid
PubChem CID130618665
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name(2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid
SMILESCc1cc(Br)cc([C@](C)(N)C(=O)O)c1
InChIInChI=1S/C10H12BrNO2/c1-6-3-7(5-8(11)4-6)10(2,12)9(13)14/h3-5H,12H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyXCKZZSFDVBORGU-JTQLQIEISA-N
XLogP2.02
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-2-(3-fluoro-5-methylphenyl)propanoic acid
CID 130657350
2-(3-bromo-5-methylphenyl)propan-2-amine
CID 83710324
(2R)-2-amino-2-(3-bromo-5-nitrophenyl)propanoic acid
CID 66665328
(2R)-2-amino-2-(6-bromo-5-methyl-3-pyridinyl)propanoic acid
CID 131122855
(2R)-2-amino-2-(3,5-dihydroxyphenyl)propanoic acid
CID 55253702
(2R)-2-amino-2-(3,5-difluorophenyl)propanoic acid
CID 91290117
1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
CID 160510157
1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene
CID 159521418
1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane
CID 174322408
2-amino-2-(3,4-dimethylphenyl)propanoic acid
CID 24711823
1-(3-bromo-5-methylphenyl)-1-phenylethanol
CID 171366314
2-amino-2-(2,5-dimethylphenyl)propanoic acid
CID 24695518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid (CID 130618665) is (2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid is Cc1cc(Br)cc([C@](C)(N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid?
The InChIKey is XCKZZSFDVBORGU-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-6-3-7(5-8(11)4-6)10(2,12)9(13)14/h3-5H,12H2,1-2H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid?
(2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid has a molecular weight of 258.11 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid is sourced from PubChem (CID 130618665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).